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

• ChemBase编号: 335757
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c([nH]c(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-12-9-17(23)21-13(2)18(12)19(24)22-8-4-7-16(11-22)14-5-3-6-15(10-14)20(25)26/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3,(H,21,23)(H,25,26)
• InChIKey: ZCLJUJIWQGTHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0410166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.074284755
• LogD (pH = 7.4): -1.590713
• Log P: 1.5444851
• 摩尔折射率: 99.726 cm^3
• 极化性: 37.085365 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.44
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3