3-{1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 604530
• Molecular Formular: C19H20FNO4S
• Molecular Mass: 377.4298032
• Monoisotopic Mass: 377.10970735
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20FNO4S/c20-18-8-6-14(7-9-18)13-26(24,25)21-10-2-5-17(12-21)15-3-1-4-16(11-15)19(22)23/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23)
• InChIKey: CIYOCDFNFBWDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(4-fluorobenzyl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4679784
• LogD (pH = 7.4): -0.19692406
• Log P: 2.9381928
• Molar Refractivity: 96.7779 cm^3
• Polarizability: 37.58761 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -5.27
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4