3-{[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid

• ChemBase ID: 122064
• Molecular Formular: C16H22N2O6S
• Molecular Mass: 370.42068
• Monoisotopic Mass: 370.11985743
• SMILES: S(=O)(=O)(N1CC(C(=O)NCCC(=O)O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C16H22N2O6S/c1-24-13-4-6-14(7-5-13)25(22,23)18-10-2-3-12(11-18)16(21)17-9-8-15(19)20/h4-7,12H,2-3,8-11H2,1H3,(H,17,21)(H,19,20)
• InChIKey: APBXBIDTOFOEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid
• Synonyms: 3-(1-((4-methoxyphenyl)sulfonyl)piperidine-3-carboxamido)propanoic acid

Database IDs

• PubChem SID: 162216417
• PubChem CID: 16394766

CALCULATED PROPERTIES

• Acid pKa: 3.733983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5362794
• LogD (pH = 7.4): -3.061761
• Log P: 0.22970505
• Molar Refractivity: 90.2033 cm^3
• Polarizability: 35.822372 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true