4-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 343712
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)23)12-22-9-3-4-17(11-22)15-5-7-16(8-6-15)20(24)25/h5-8,10,17H,3-4,9,11-12H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: GEAGSQUFYMWDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9089262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.205817
• LogD (pH = 7.4): 0.18927078
• Log P: 0.21131466
• Molar Refractivity: 99.385 cm^3
• Polarizability: 37.306858 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: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -4.27
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4