4-hydroxy-1-(2-methylquinolin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 671872
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(N2CCC(C(=O)O)(CC2)O)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCC(CC2)(O)C(=O)O)c2c(n1)cccc2
• InChI: InChI=1S/C16H18N2O3/c1-11-10-14(12-4-2-3-5-13(12)17-11)18-8-6-16(21,7-9-18)15(19)20/h2-5,10,21H,6-9H2,1H3,(H,19,20)
• InChIKey: YZADGXIRGJTNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(2-methylquinolin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-methylquinolin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(2-methylquinolin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9061253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6346413
• LogD (pH = 7.4): -0.6628499
• Log P: -0.6402473
• 摩尔折射率: 78.8481 cm^3
• 极化性: 31.284258 Å^3
• 极化表面积: 73.66 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: 1.3
• LOG S: -2.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2