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

• ChemBase编号: 593583
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-2-17-10-16(11-18(23)21-17)19(24)22-9-3-4-15(12-22)13-5-7-14(8-6-13)20(25)26/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,21,23)(H,25,26)
• InChIKey: YCPRFZBLXWBOEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37861815
• LogD (pH = 7.4): -1.2956969
• Log P: 1.8236462
• 摩尔折射率: 99.968 cm^3
• 极化性: 37.085327 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4