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

• ChemBase编号: 703288
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C16H18N2O3/c1-11-10-14(17-13-5-3-2-4-12(11)13)18-8-6-16(21,7-9-18)15(19)20/h2-5,10,21H,6-9H2,1H3,(H,19,20)
• InChIKey: NLWVPTBQLQYQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8167017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34315044
• LogD (pH = 7.4): -0.41051403
• Log P: 0.37178704
• 摩尔折射率: 79.6113 cm^3
• 极化性: 31.284966 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: 0.22
• LOG S: -1.08
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2