JAZL/ChemGist-CHON huggingface dataset:
Compound: Immepip
SMILES: n1c[nH]c(c1)CC2CCNCC2
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Synonyms: Immepip, 151070-83-6, 4-(1H-Imidazol-4-ylmethyl)piperidine, 4-IMP, PZS44KB9KC, DTXSID10164703, Piperidine, 4-(1H-imidazol-4-ylmethyl)-, 4-(3H-imidazol-4-ylmethyl)piperidine, RefChem:148032, DTXCID1087194, 4-(1H-imidazol-5-ylmethyl)piperidine, 4-((1H-imidazol-4-yl)methyl)piperidine, 4-[(1h-imidazol-4-yl)methyl]piperidine, CHEBI:81390, A1LY4, 4-(1H-Imidazol-4-ylmethyl)-piperidine, Piperidine,4-(1H-imidazol-5-ylmethyl)-, Tocris-0932, UNII-PZS44KB9KC, CHEMBL18661, GTPL1251, orb1744196, SCHEMBL3338054, SCHEMBL6347746, BDBM22542, BDBM50150945, EBC-47134, AKOS006273473, AKOS015964158, NCGC00024883-01, NCGC00024883-02, 4-[(1H-Imidazol-5-yl)methyl]piperidine, DB-117400, HY-101321, CS-0021151, C17932, EN300-658876, L000311, Q6004821, BRD-K25906698-303-01-9, BRD-K25906698-303-02-7
Theoretical properties:
molecular_formula: C9H15N3
molecular_weight: 165.24 g/mol
exact_mass: 165.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 40.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Immepip is a member of piperidines.
chembl: IMMEPIP is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Immepip is a histamine H3 receptor agonist. Its a synthetic molecule that is not currently used clinically. As of now, it is used in research. Scientist used Immepip to study CNS histamine signalling and its function.
Compound: Meperidinic acid
SMILES: O=C(O)C1(c2ccccc2)CCN(C)CC1
InChIKey: KHUPPYUUMRDAAX-UHFFFAOYSA-N
Synonyms: Meperidinic acid, Meperidine acid, Pethidinic acid, 1-Methyl-4-phenylpiperidine-4-carboxylic acid, 3627-48-3, Pethidine-intermediate C, Isonipecotic acid, 1-methyl-4-phenyl-, PETHIDINE INTERMEDIATE C, 4-Piperidinecarboxylic acid, 1-methyl-4-phenyl-, 4ZGQ154PQY, NSC 400459, NSC-400459, IDS-NP-004, DTXSID30189812, PETHIDINE-INTERMEDIATE-C, 1-METHYL-4-PHENYLPIPERIDINE-4-CARBOXYLIC ACID, RefChem:810989, DTXCID90112303, Isonipecotic acid, 1-methyl-4-phenyl-(8CI), 4-Piperidinecarboxylic acid, 1-methyl-4-phenyl-(9CI), Meperdinic acid, Pethidine - Intermediate-C, DEA No. 9234, M070000000, Pethidine intermediate C (1mg/ml in Acetonitrile), UNII-4ZGQ154PQY, 1-Methyl-4-phenyl-4-piperidinecarboxylic Acid; 1-Methyl-4-phenylisonipecotic Acid; 1-Methyl-4-phenylpiperidine-4-carboxylic Acid; 4-Carboxy-1-methyl-4-phenylpiperidine;, Pethidine impurity 4, Pethidine Impurity 15, SCHEMBL3046108, KHUPPYUUMRDAAX-UHFFFAOYSA-N, NSC400459, STK661674, AKOS001742436, NCGC00160426-01, PD163225, ST093876, DB-301511, N-Methyl-4-phenyl-piperidin-4-carbon-saure, NS00114042, C22798, 1-Methyl-4-phenyl-4-piperidinecarboxylic acid #, Pethidine Intermediate C (1 mg/mL in Acetonitrile), Q7178320, Pethidine Acid (Meperidine Acid; 1-Methyl-4-phenylpiperidine-4-carboxylic Acid), Pethidine Acid (Meperidine Acid; 1-Methyl-4-phenylpiperidine-4-carboxylic Acid) 0.1 mg/ml in Methanol
Theoretical properties:
molecular_formula: C13H17NO2
molecular_weight: 219.28 g/mol
exact_mass: 219.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pethidinic acid (meperidinic acid, pethidine intermediate C) is a 4-phenylpiperidine derivative that is both a metabolite of and a precursor to pethidine (meperidine).  It is scheduled by UN Single Convention on Narcotic Drugs.  It is a Schedule II Narcotic controlled substance in the United States and has an ACSCN of 9234.  The 2014 annual manufacturing quota was 6 grams. 

Pethidinic acid is a controlled drug because of its potential uses in manufacturing both pethidine itself and some of its substituted derivatives, but it has little opioid activity in its own right. Metabolism of pethidine to pethidinic acid is carried out mainly by the carboxylesterase enzyme hCE-1 in the liver, and since the activity of this enzyme can vary between individuals, the rate and extent of pethidinic acid production can vary.
Frank Wätjen used pethidinic acid as a precursor chemical to a heterocyclic moiety.
Compound: BENZETHIDINE
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CCOCc3ccccc3)CC1
InChIKey: UVTBZAWTRVBTMK-UHFFFAOYSA-N
Synonyms: BENZETHIDINE, Benzethidin, NIH 7574, Benzethidinum, Benzetidina, Benzethidine [INN:BAN:DCF], Benzethidinum [INN-Latin], Benzetidina [INN-Spanish], 3691-78-9, Bencetidina, Acscn-9606, NIH-7574, 1-(2-Benzyloxyethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester, BRN 0334584, IDS-NB-001, X0I74BAR02, Ethyl 1-(2-benzyloxyethyl)-4-phenylpiperidine-4-carboxylate, BENZETHIDINE [INN], ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate, DTXSID50190389, Isonipecotic acid, 1-(2-(benzyloxy)ethyl)-4-phenyl-, ethyl ester, 4-Piperidinecarboxylic acid, 4-phenyl-1-(2-(phenylmethoxy)ethyl)-, ethyl ester, Benzethidine (INN), 4-Piperidinecarboxylic acid, 4-phenyl-1-[2-(phenylmethoxy)ethyl]-, ethyl ester, Benzethidinum (INN-Latin), Benzetidina (INN-Spanish), Isonipecotic acid, 1-[2-(benzyloxy)ethyl]-4-phenyl-, ethyl ester, ethyl 1-(2-(benzyloxy)ethyl)-4-phenylpiperidine-4-carboxylate, RefChem:565090, DTXCID10112880, UNII-X0I74BAR02, DEA No. 9606, SCHEMBL908032, CHEMBL2104234, UVTBZAWTRVBTMK-UHFFFAOYSA-N, DB01518, NS00067968, D12685, Q4083782, Ethyl 1-[2-(benzyloxy)ethyl]-4-phenyl-4-piperidinecarboxylate #
Theoretical properties:
molecular_formula: C23H29NO3
molecular_weight: 367.5 g/mol
exact_mass: 367.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 27
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BENZETHIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Benzethidine is a 4-phenylpiperidine derivative that is related to the clinically used opioid analgesic drug pethidine (meperidine, or Demerol).
Benzethidine is not currently used in medicine and is a Class A/Schedule I drug which is controlled under UN drug conventions. It has similar effects to other opioid derivatives, such as analgesia, sedation, nausea and respiratory depression. In the United States, the drug is a Schedule I Narcotic Controlled Substance with a DEA ACSCN of 9606 and 2014 annual aggregate manufacturing quota of nil. The most common salt in use is the hydrochloride, free base conversion ratio of 0.910.
Compound: ETOXERIDINE
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CCOCCO)CC1
InChIKey: KJTKYGFGPQSRRA-UHFFFAOYSA-N
Synonyms: ETOXERIDINE, Carbetidine, Etoxeridina, Etosseridina, Etoxeridinum, 469-82-9, UCB 2073, Wy-2039, Etosseridina [DCIT], Etoxeridine [INN:BAN], Etoxeridinum [INN-Latin], UNII-RHW35E1G7E, Etoxeridina [INN-Spanish], UCB-2073, RHW35E1G7E, IDS-NE-008, EINECS 207-423-1, ETOXERIDINE [INN], ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate, DTXSID30196980, Etoxeridine (INN), 4-Piperidinecarboxylic acid, 1-(2-(2-hydroxyethoxy)ethyl)-4-phenyl-, ethyl ester, U. C. B. 2073, Isonipecotic acid, 1-(2-(2-hydroxyethoxy)ethyl)-4-phenyl-, ethyl ester, Etoxeridinum (INN-Latin), 1-(2-(2-Hydroxyethoxy)ethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester, Etoxeridina (INN-Spanish), 1-[2-(2-Hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylic acid ethyl ester, Isonipecotic acid, 1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-, ethyl ester, 4-Piperidinecarboxylic acid, 1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-, ethyl ester, ethyl 1-(2-(2-hydroxyethoxy)ethyl)-4-phenylpiperidine-4-carboxylate, RefChem:139289, DTXCID70119471, 207-423-1, KJTKYGFGPQSRRA-UHFFFAOYSA-N, SCHEMBL908077, DEA No. 9625, CHEMBL2104254, CHEBI:151084, DB01505, NS00031654, D12680, Q5404862, Ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-4-piperidinecarboxylate #
Theoretical properties:
molecular_formula: C18H27NO4
molecular_weight: 321.4 g/mol
exact_mass: 321.19400834 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 23
topological_polar_surface_area: 59 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etoxeridine is a member of piperidines.
chembl: ETOXERIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Etoxeridine (Carbetidine, Atenos) is a 4-phenylpiperidine derivative that is related to the clinically used opioid analgesic drug pethidine (meperidine).
Etoxeridine was developed in the 1950s and investigated for use in surgical anesthesia, however it was never commercialized and is not currently used in medicine. As with other opioids which were not in clinical use during the drafting of the Controlled Substances Act, it is categorized as a Schedule I narcotic.
Compound: 7-O-Methyleriodictyol
SMILES: O=C1c2c(O[C@@H](C1)c3cc(O)c(O)cc3)cc(OC)cc2O
InChIKey: DSAJORLEPQBKDA-AWEZNQCLSA-N
Synonyms: 7-O-Methyleriodictyol, Sterubin, 0IT00NY6AC, 7-O-methyl-eriodictyol, 7-Methoxy-5,3',4'-trihydroxyflavanone, (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one, DTXSID70199819, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-7-methoxy-, (S)-, RefChem:106471, DTXCID80122310, UNII-0IT00NY6AC, 7-METHYLERIODICTYOL, ERIODICTYOL 7-METHYL ETHER, orb1297125, SCHEMBL17626618, SCHEMBL29364490, 7-Methyleriodictyol; 7-O-Methyleriodictyol; Eriodictyol 7-methyl ether; Sternbin, DSAJORLEPQBKDA-AWEZNQCLSA-N, GLXC-17926, HY-N2754, MFCD20274956, AKOS032962459, EBC-616656, FS-9958, (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one, AC-34795, DA-60581, CS-0023259, E87132, Q3387412, (S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxychroman-4-one, (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chroman-4-one, (2S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one, (2S)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-5-HYDROXY-7-METHOXY-, (2S)-
Theoretical properties:
molecular_formula: C16H14O6
molecular_weight: 302.28 g/mol
exact_mass: 302.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Amolak Chand Jain (27 December 1928 – 23 May 2021) was an Indian natural product chemist, academic and the head of the department of chemistry at Delhi University, University of Jammu and Himachal Pradesh University. He is known for his studies on polyphenols, flavonoids and isoflavonoids and their syntheses. He is an elected fellow of the Indian National Science Academy and the National Academy of Sciences, India and a life member of the International Academy of Physical Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1969, for his contributions to chemical sciences.
Compound: FURETHIDINE
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CCOCC3OCCC3)CC1
InChIKey: NNCOZXNZFLUYGG-UHFFFAOYSA-N
Synonyms: FURETHIDINE, Furethidinum, Furetidina, Furetidina [DCIT], 2385-81-1, Furethidinum [INN-Latin], Furethidine [INN:BAN:DCF], EINECS 219-195-0, 6U9XA4JOD4, BRN 0496786, IDS-NF-002, Ethyl 4-phenyl-1-(2-tetrahydrofurfuryloxyethyl)piperidine-4-carboxylate, FURETHIDINE [MI], FURETHIDINE [INN], FURETHIDINE [WHO-DD], 1-(2-Tetrahydrofurfuryloxyethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester, ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate, Furethidine (INN), Furethidinum (INN-Latin), Isonipecotic acid, 4-phenyl-1-(2-((tetrahydrofurfuryl)oxy)ethyl)-, ethyl ester, Isonipecotic acid, 4-phenyl-1-[2-[(tetrahydrofurfuryl)oxy]ethyl]-, ethyl ester, ethyl 1-(2-(oxolan-2-ylmethoxy)ethyl)-4-phenylpiperidine-4-carboxylate, RefChem:607789, 219-195-0, 4-Piperidinecarboxylic acid, 4-phenyl-1-[2-[(tetrahydro-2-furanyl)methoxy]ethyl]-, ethyl ester, UNII-6U9XA4JOD4, DEA No. 9626, SCHEMBL907861, CHEMBL2105078, DTXSID10862914, Ethyl 1-{2-[(oxolan-2-yl)methoxy]ethyl}-4-phenylpiperidine-4-carboxylate, DB01464, NS00049450, D12682, Q5509523, Ethyl 4-phenyl-1-[2-[(tetrahydrofurfuryl)oxy]ethyl]isonipecotate, Ethyl 4-phenyl-1-[2-(tetrahydro-2-furanylmethoxy)ethyl]-4-piperidinecarboxylate #, Furethidine; 4-Piperidinecarboxylic acid, 4-phenyl-1-[2-[(tetrahydro-2-furanyl)methoxy]ethyl]-, ethyl ester; Isonipecotic acid, 4-phenyl-1-[2-[(tetrahydrofurfuryl)oxy]ethyl]-, ethyl ester (6CI,7CI,8CI); Furethidine
Theoretical properties:
molecular_formula: C21H31NO4
molecular_weight: 361.5 g/mol
exact_mass: 361.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 26
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FURETHIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Furethidine is a 4-phenylpiperidine derivative that is related to the clinically used opioid analgesic drug pethidine (meperidine), but with around 25x higher potency. According to another source, Furethidine is 500/30 = 16.7 x the potency of pethidine (table VII).
Furethidine is not currently used in medicine and is a Class A/Schedule I drug which is controlled under UN drug conventions. It has similar effects to other opioid derivatives, such as analgesia, sedation, nausea and respiratory depression. In the United States it is a Schedule I Narcotic controlled substance with the ACSCN of 9626.
Compound: MORPHERIDINE
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CCN3CCOCC3)CC1
InChIKey: JDEDMCKQPKGSAX-UHFFFAOYSA-N
Synonyms: MORPHERIDINE, Morferidina, Morpheridinum, Morpholinoethyl morpethidine, 469-81-8, Morpheridine [INN:BAN:DCF], Morpholinoethylnorpethidin, Morferidina [INN-Spanish], Morpheridinum [INN-Latin], IDS-NM-008, 1854GKB41Y, EINECS 207-422-6, MORPHERIDINE [MI], MORPHERIDINE [INN], Isonipecotic acid, 1-(2-morpholinoethyl)-4-phenyl-, ethyl ester, 1-(2-Morpholinoethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester, DTXSID20196979, 4-Piperidinecarboxylic acid, 1-(2-(4-morpholinyl)ethyl)-4-phenyl-, ethyl ester, Ethyl 1-(2-morpholinoethyl)-4-phenyl-4-piperidylcarboxylat, 1-(2-Morpholinoethyl)-4-phenylpiperidin-4-carbonsaeureethylester, Morferidina (INN-Spanish), Morpheridinum (INN-Latin), 4-Piperidinecarboxylic acid, 1-[2-(4-morpholinyl)ethyl]-4-phenyl-, ethyl ester, RefChem:819407, DTXCID10119470, 207-422-6, Morpheridin, TA 1, UNII-1854GKB41Y, Morpheridin (INN), SCHEMBL908537, DEA No. 9632, CHEMBL2105058, Ethyl 1-[2-(morpholin-4-yl)ethyl]-4-phenylpiperidine-4-carboxylate, NS00031653, D12697, Q6913376, Ethyl 1-[2-(4-morpholinyl)ethyl]-4-phenyl-4-piperidinecarboxylate #
Theoretical properties:
molecular_formula: C20H30N2O3
molecular_weight: 346.5 g/mol
exact_mass: 346.22564282 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 42 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MORPHERIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Morpheridine (Morpholinoethylnorpethidine) is a 4-phenylpiperidine derivative that is related to the clinically used opioid analgesic drug pethidine (meperidine). It is a strong analgesic with around 4 times the potency of pethidine, and unlike pethidine, does not cause convulsions, although it produces the standard opioid side effects such as sedation and respiratory depression.
Morpheridine is not currently used in medicine and is a Schedule I drug which is controlled under UN drug conventions.
SMILES: O=C(OCCN)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Pheneridine
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CCc3ccccc3)CC1
InChIKey: IUNKCJPURQMGKG-UHFFFAOYSA-N
Synonyms: Pheneridine, Pheneridine [INN], 469-80-7, UNII-2UG271VI0Z, 2UG271VI0Z, DTXSID60196978, 1-(2-Phenylethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester, RefChem:172663, DTXCID00119469, ethyl 4-phenyl-1-(2-phenylethyl)piperidine-4-carboxylate, Feneridina, Pheneridin, CHEMBL285517, orb2815306, SCHEMBL1922392, NS00122371, Q7181336
Theoretical properties:
molecular_formula: C22H27NO2
molecular_weight: 337.5 g/mol
exact_mass: 337.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PHENERIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pheneridine is a 4-phenylpiperidine derivative that is related to the opioid analgesic drug pethidine (meperidine).
Pheneridine is not currently used in medicine. Presumably it has similar effects to other opioid derivatives, such as analgesia, sedation, nausea and respiratory depression, however unlike most opioid derivatives it is not specifically listed as an illegal drug, although it would probably be regarded as a controlled substance analogue of pethidine on the grounds of its related chemical structure in some jurisdictions such as the United States, Canada and Australia, and would be classified as a "Pethidine Analogue" under the New Zealand Misuse of Drugs Act Class C7.
Compound: Oxpheneridine
SMILES: O=C(OCC)C1(c2ccccc2)CCN(CC(O)c3ccccc3)CC1
InChIKey: DBDXZFAMJLGFGD-UHFFFAOYSA-N
Synonyms: Oxpheneridine, 546-32-7, ethyl 1-(2-hydroxy-2-phenylethyl)-4-phenylpiperidine-4-carboxylate, 5OO7RKH9WL, Oxpheneridina, Oxpheneridinum, UNII-5OO7RKH9WL, Oxpheneridine [INN:DCF], Oxofeneridina, OXPHENERIDINE [INN], orb1740359, SCHEMBL2110574, CHEMBL2106540, DTXSID80862163, Ethyl 1-(beta-hydroxyphenethyl)-4-phenyl-4-piperidyl-carboxylat, 1-(beta-Hydroxyphenethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester, NS00120919, Q7115762, 1-(.BETA.-HYDROXYPHENETHYL)-4-PHENYLPIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER
Theoretical properties:
molecular_formula: C22H27NO3
molecular_weight: 353.5 g/mol
exact_mass: 353.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OXPHENERIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxpheneridine is a 4-phenylpiperidine derivative that is related to the opioid analgesic drug pethidine (meperidine).
Oxpheneridine is not currently used in medicine. Presumably it has similar effects to other opioid derivatives, such as analgesia, sedation, nausea and respiratory depression.
Unlike most opioid derivatives, oxpheneridine is not specifically listed as an illegal drug. In the UNODC narcotics report of 1958, they state that it was not possible to administer oxpheneridine in high doses as it is poorly soluble and highly irritating, and at the low doses administered it did not produce addiction in animals. This appears to be the only time oxpheneridine has been investigated, and so its pharmacological properties have not been well established.
Oxpheneridine would probably be regarded as a controlled substance analogue of pethidine on the grounds of its related chemical structure in some jurisdictions such as the United States, Australia and New Zealand.
In Canada, Oxpheneridine is specifically excluded from the illegal drugs list on the Controlled Drugs and Substances Act schedules, presumably on the basis of the lack of addictive potential found by the UNODC.
Compound: Paradol
SMILES: O=C(CCc1cc(OC)c(O)cc1)CCCCCCC
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Synonyms: Paradol, 27113-22-0, 6-Paradol, 1-(4-hydroxy-3-methoxyphenyl)decan-3-one, 5-Paradol, [6]-Gingerone, BO24ID7E9U, Heptyl 4-hydroxy-3-methoxyphenethyl ketone, 1-(4-hydroxy-3-methoxyphenyl)-decan-3-one, (6)-GINGERONE, FEMA NO. 4665, DTXSID90181574, 1-(4'-hydroxy-3'-methoxyphenyl)-3-decanone, RefChem:425652, DTXCID30104065, 248-228-1, [6]-Paradol, 1-(4-Hydroxy-3-methoxyphenyl)decan-5-one, 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-, 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone, MFCD01736103, (6)-PARADOL, 1-(4-hydroxy-3-methoxy-phenyl)decan-3-one, CHEMBL2071440, CHEBI:10137, EINECS 248-228-1, UNII-BO24ID7E9U, 6-Gingerone; 1-(4-Hydroxy-3-methylphenol)-3-decanone, BRN 1984119, CCRIS 8519, 6-GINGERONE, 2-08-00-00318 (Beilstein Handbook Reference), SCHEMBL971599, [6]-Gingerone;[6]-Paradol, MEGxp0_001218, orb1300060, SCHEMBL29371372, ACon1_001067, HYDROXYMETHOXYPHENYL DECANONE, EX-A6738, BDBM50237535, MSK158272, s5551, AKOS028111088, CCG-267231, CS-0873, EBC-615841, NCGC00169709-01, AC-36782, AS-64448, HY-14617, SY231719, DS-020237, NS00021973, 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone #, 1-(4'-hydroxy-3'-methoxyphenyl)-decan-3-one, Q3363309, BRD-K84571636-001-01-4, Paradol[6]-Paradol; 1-(4-hydroxy-3-methoxyphenyl)decan-3-one; 5-Paradol
Theoretical properties:
molecular_formula: C17H26O3
molecular_weight: 278.4 g/mol
exact_mass: 278.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 20
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 406.00 to 408.00 °C. @ 760.00 mm Hg
melting_point: 31 - 32 °C
solubility: Practically insoluble or insoluble in water
Descriptions:
pubchem: [6]-Paradol is a ketone, a monomethoxybenzene and a member of phenols.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Paradol is the active flavor constituent of the seeds of Guinea pepper (Aframomum melegueta or grains of paradise).  It is also found in ginger.  Paradol has been found to have antioxidant and antitumor promoting effects in a mouse model.
It is used in flavors as an essential oil to give spiciness.