3-{[1-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase ID: 484170
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C21H24N2O4/c1-14-6-7-18(19(24)22(14)2)20(25)23-10-8-15(9-11-23)12-16-4-3-5-17(13-16)21(26)27/h3-7,13,15H,8-12H2,1-2H3,(H,26,27)
• InChIKey: OACUFAPSPHIHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(1,6-dimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• Synonyms: 3-({1-[(1,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0695066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6007148
• LogD (pH = 7.4): -1.0742615
• Log P: 2.0436041
• Molar Refractivity: 105.0938 cm^3
• Polarizability: 38.84873 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.71
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 4