3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 537413
• Molecular Formular: C18H18FNO4S
• Molecular Mass: 363.4032232
• Monoisotopic Mass: 363.09405728
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H18FNO4S/c19-16-6-8-17(9-7-16)25(23,24)20-10-2-5-15(12-20)13-3-1-4-14(11-13)18(21)22/h1,3-4,6-9,11,15H,2,5,10,12H2,(H,21,22)
• InChIKey: CSALUTBGXNYAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.705842
• LogD (pH = 7.4): 0.04093965
• Log P: 3.1760564
• Molar Refractivity: 92.1905 cm^3
• Polarizability: 35.72336 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -5.23
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3