4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 539803
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c2c(c(cc1N1CC(N(CC1)C)C(=O)O)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1CCN(C(C1)C(=O)O)C)OC
• InChI: InChI=1S/C18H23N3O4/c1-11-9-15(21-8-7-20(2)12(10-21)18(22)23)19-17-14(25-4)6-5-13(24-3)16(11)17/h5-6,9,12H,7-8,10H2,1-4H3,(H,22,23)
• InChIKey: QGIHRWCWKDZFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 94.569 cm^3
• 极化性: 37.238453 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.0475763
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20333257
• LogD (pH = 7.4): -0.1873956
• Log P: -0.17151417

Provided by Chembridge

• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.84