Molecule ID: 72735810

IUPAC Name: (4-hydroxypiperidin-1-yl)-(4-octylphenyl)methanone

Description: The molecule is a tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a N-acylpiperidine, a tertiary carboxamide and a secondary alcohol.

SMILES: CCCCCCCCc1ccc(C(=O)N2CCC(O)CC2)cc1

SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][#C]

InChI: InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)20(23)21-15-13-19(22)14-16-21/h9-12,19,22H,2-8,13-16H2,1H3

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 5.3