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

• ChemBase编号: 336754
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7602191
• LogD (pH = 7.4): -0.9160116
• Log P: 2.2052708
• 摩尔折射率: 104.5173 cm^3
• 极化性: 38.957592 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: 2.13
• LOG S: -3.85
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3