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

• ChemBase编号: 432796
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(nc2c(cc1CNCCc1ccccc1)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNCCc1ccccc1)OC
• InChI: InChI=1S/C27H34N4O4/c1-4-35-27(32)31-14-12-30(13-15-31)26-22(19-28-11-10-20-8-6-5-7-9-20)16-21-17-24(33-2)25(34-3)18-23(21)29-26/h5-9,16-18,28H,4,10-15,19H2,1-3H3
• InChIKey: SZAUOOPFTQPJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6,7-dimethoxy-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6,7-dimethoxy-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(6,7-dimethoxy-3-{[(2-phenylethyl)amino]methyl}-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): 0.9560792
• LogD (pH = 7.4): 2.210162
• Log P: 4.1396556
• 摩尔折射率: 136.9569 cm^3
• 极化性: 53.73857 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.31
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6