1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid

• ChemBase编号: 727004
• 分子式: C13H15ClN2O4
• 平均质量: 298.7222
• 单一同位素质量: 298.07203465
• SMILES: c1(C(=O)N2C(C(=O)O)(C)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC(=O)C1(C)CCCCN1C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C13H15ClN2O4/c1-13(12(19)20)4-2-3-5-16(13)11(18)8-6-9(14)10(17)15-7-8/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)
• InChIKey: INCFFTWWYCZSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7219613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0515457
• LogD (pH = 7.4): -2.5758228
• Log P: 0.7261826
• 摩尔折射率: 73.1366 cm^3
• 极化性: 27.67012 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.14
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 2