ethyl 4-(6,7-dimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 419473
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(nc2c(cc1CNCC(C)C)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNCC(C)C)OC
• InChI: InChI=1S/C23H34N4O4/c1-6-31-23(28)27-9-7-26(8-10-27)22-18(15-24-14-16(2)3)11-17-12-20(29-4)21(30-5)13-19(17)25-22/h11-13,16,24H,6-10,14-15H2,1-5H3
• InChIKey: ZVYIVALRTDNBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6,7-dimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6,7-dimethoxy-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{3-[(isobutylamino)methyl]-6,7-dimethoxy-2-quinolinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15769838
• LogD (pH = 7.4): 1.2755413
• Log P: 3.3708243
• 摩尔折射率: 121.3335 cm^3
• 极化性: 47.900433 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.22
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 4