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

• ChemBase编号: 675796
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(nc2c(cc1CNCC(c1ccccc1)C)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCC(c1ccccc1)C)C
• InChI: InChI=1S/C27H34N4O2/c1-4-33-27(32)31-14-12-30(13-15-31)26-24(17-23-16-20(2)10-11-25(23)29-26)19-28-18-21(3)22-8-6-5-7-9-22/h5-11,16-17,21,28H,4,12-15,18-19H2,1-3H3
• InChIKey: FRUWZMUWVVXSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-methyl-3-{[(2-phenylpropyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-methyl-3-{[(2-phenylpropyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(6-methyl-3-{[(2-phenylpropyl)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): 2.1493287
• LogD (pH = 7.4): 3.2767851
• Log P: 5.333392
• 摩尔折射率: 133.5433 cm^3
• 极化性: 52.34229 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.5
• LOG S: -7.0
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6