1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 837341
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-4-6-17(16(22)23)7-5-8-19(10-17)15(21)13-9-11(2)12(3)18-14(13)20/h9H,4-8,10H2,1-3H3,(H,18,20)(H,22,23)
• InChIKey: CGIHXDKMLYJEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2838535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12443374
• LogD (pH = 7.4): -1.6106764
• Log P: 1.3641182
• 摩尔折射率: 87.7672 cm^3
• 极化性: 33.070793 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: 1.34
• LOG S: -2.68
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4