Molecule ID: 164522

IUPAC Name: 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid

Description: The molecule is an ether that is (S)-(4-chlorophenyl)(pyridin-2-yl)methanol in which the hydroxyl hydrogen is substituted by a 1-(3-carboxypropyl)piperidin-4-yl group. A topical, selective and non-sedating histamine (H1) receptor antagonist used (as its benzenesulfonate salt) for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines, a monocarboxylic acid, a member of piperidines, an ether and a member of monochlorobenzenes. It is a conjugate base of a bepotastine(1+).

SMILES: O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1

SELFIES: [O][=C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 62.7 Ų
- LogP: 1.0