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

• ChemBase ID: 122063
• Molecular Formular: C15H19FN2O5S
• Molecular Mass: 358.3851632
• Monoisotopic Mass: 358.09987094
• SMILES: S(=O)(=O)(N1CC(C(=O)NCCC(=O)O)CCC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCNC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O5S/c16-12-3-5-13(6-4-12)24(22,23)18-9-1-2-11(10-18)15(21)17-8-7-14(19)20/h3-6,11H,1-2,7-10H2,(H,17,21)(H,19,20)
• InChIKey: AAKPWRIZWQJRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216416
• PubChem CID: 16394764

CALCULATED PROPERTIES

• Acid pKa: 3.722332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2471637
• LogD (pH = 7.4): -2.7662644
• Log P: 0.53007823
• Molar Refractivity: 83.9565 cm^3
• Polarizability: 33.044968 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true