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

• ChemBase ID: 671370
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(c1ccc(C2CN(CCCc3cnccc3)CCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)CCCc1cccnc1
• InChI: InChI=1S/C20H24N2O2/c23-20(24)18-9-7-17(8-10-18)19-6-3-13-22(15-19)12-2-5-16-4-1-11-21-14-16/h1,4,7-11,14,19H,2-3,5-6,12-13,15H2,(H,23,24)
• InChIKey: VIDZQWLDURJWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8957431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54248405
• LogD (pH = 7.4): 0.70337063
• Log P: 0.70063084
• Molar Refractivity: 95.7646 cm^3
• Polarizability: 36.72393 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.25
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6