1-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-methylpiperidine-4-carboxylic acid

• ChemBase编号: 771422
• 分子式: C13H15ClN2O4
• 平均质量: 298.7222
• 单一同位素质量: 298.07203465
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: O=C(c1cc(Cl)c[nH]c1=O)N1CCC(CC1)(C)C(=O)O
• InChI: InChI=1S/C13H15ClN2O4/c1-13(12(19)20)2-4-16(5-3-13)11(18)9-6-8(14)7-15-10(9)17/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)
• InChIKey: RQOKRRJBRGLJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
• 别名: 1-[(5-chloro-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-methylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1249185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.007822
• LogD (pH = 7.4): -2.7064278
• Log P: 0.38223588
• 摩尔折射率: 73.3343 cm^3
• 极化性: 27.663258 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: -0.76
• LOG S: -2.04
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 2