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

• ChemBase编号: 484170
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(1,6-dimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-({1-[(1,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0695066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6007148
• LogD (pH = 7.4): -1.0742615
• Log P: 2.0436041
• 摩尔折射率: 105.0938 cm^3
• 极化性: 38.84873 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4