4-[1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 336754
• Molecular Formular: C20H21ClN2O4
• Molecular Mass: 388.84474
• Monoisotopic Mass: 388.11898484
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21ClN2O4/c1-11-16(18(24)22-12(2)17(11)21)19(25)23-9-3-4-15(10-23)13-5-7-14(8-6-13)20(26)27/h5-8,15H,3-4,9-10H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: VAWMXJXAWKKYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7602191
• LogD (pH = 7.4): -0.9160116
• Log P: 2.2052708
• Molar Refractivity: 104.5173 cm^3
• Polarizability: 38.957592 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.85
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3