4-hydroxy-1-(8-methoxyquinolin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 732108
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: n1c(N2CCC(C(=O)O)(CC2)O)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H18N2O4/c1-22-12-4-2-3-11-5-6-13(17-14(11)12)18-9-7-16(21,8-10-18)15(19)20/h2-6,21H,7-10H2,1H3,(H,19,20)
• InChIKey: OBROCXPCAJBWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(8-methoxyquinolin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(8-methoxyquinolin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(8-methoxyquinolin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3726673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.311731
• LogD (pH = 7.4): -1.677441
• Log P: 0.7691565
• 摩尔折射率: 81.0333 cm^3
• 极化性: 32.05313 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -0.59
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3