1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 832181
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c12c(N3CCC(C(=O)O)(CC3)O)ccnc1c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(ccn2)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H20N2O3/c1-11-9-12(2)15-13(10-11)14(3-6-18-15)19-7-4-17(22,5-8-19)16(20)21/h3,6,9-10,22H,4-5,7-8H2,1-2H3,(H,20,21)
• InChIKey: FGFOVIYSYYVODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(6,8-dimethylquinolin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6675475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72272456
• LogD (pH = 7.4): 0.6562719
• Log P: 0.7179279
• 摩尔折射率: 84.339 cm^3
• 极化性: 33.04872 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: 1.76
• LOG S: -2.5
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2