2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 398123
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nc2c(cc(c(c2)OC)OC)c(c1)C)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H25N3O3/c1-13-10-18(21-6-4-20(5-7-21)8-9-22)19-15-12-17(24-3)16(23-2)11-14(13)15/h10-12,22H,4-9H2,1-3H3
• InChIKey: JKRNROLJISOWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanol
• 别名: 2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69023186
• LogD (pH = 7.4): 1.7500869
• Log P: 2.1884983
• 摩尔折射率: 95.0314 cm^3
• 极化性: 37.33696 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.31
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5