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

• ChemBase编号: 540838
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2c(cc1CNCCc1ccccc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCCc1ccccc1)C
• InChI: InChI=1S/C26H32N4O2/c1-3-32-26(31)30-15-13-29(14-16-30)25-23(18-22-17-20(2)9-10-24(22)28-25)19-27-12-11-21-7-5-4-6-8-21/h4-10,17-18,27H,3,11-16,19H2,1-2H3
• InChIKey: IDLBGYYHZBIRGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8133274
• LogD (pH = 7.4): 3.061383
• Log P: 4.9684196
• 摩尔折射率: 129.0717 cm^3
• 极化性: 50.497616 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.1
• LOG S: -7.0
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6