3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 492749
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)CCc2ccncc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C20H22N2O3/c23-19(7-6-15-8-10-21-11-9-15)22-12-2-5-18(14-22)16-3-1-4-17(13-16)20(24)25/h1,3-4,8-11,13,18H,2,5-7,12,14H2,(H,24,25)
• InChIKey: CMXUDBQMEHRHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-[1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0005198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.101639
• LogD (pH = 7.4): -0.514282
• Log P: 1.3947076
• Molar Refractivity: 95.3901 cm^3
• Polarizability: 36.556347 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.67
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5