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

• ChemBase ID: 374197
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: N1(C(=O)NCc2ccc(F)cc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21FN2O3/c21-18-9-3-14(4-10-18)12-22-20(26)23-11-1-2-17(13-23)15-5-7-16(8-6-15)19(24)25/h3-10,17H,1-2,11-13H2,(H,22,26)(H,24,25)
• InChIKey: SXAJDZZLDREQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[(4-fluorophenyl)methyl]carbamoyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{[(4-fluorophenyl)methyl]carbamoyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-(1-{[(4-fluorobenzyl)amino]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7360698
• LogD (pH = 7.4): 0.061863534
• Log P: 3.1810951
• Molar Refractivity: 96.6265 cm^3
• Polarizability: 36.433468 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -4.82
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4