{[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine

• ChemBase编号: 461757
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc2c(cc1CNCCc1cc(OC)ccc1)ccc(c2)OC)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc(OC)ccc2cc1CNCCc1cccc(c1)OC
• InChI: InChI=1S/C26H34N4O2/c1-4-29-12-14-30(15-13-29)26-22(17-21-8-9-24(32-3)18-25(21)28-26)19-27-11-10-20-6-5-7-23(16-20)31-2/h5-9,16-18,27H,4,10-15,19H2,1-3H3
• InChIKey: DZMQFPLHOYJHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine
• IUPAC传统名: {[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine
• 别名: N-{[2-(4-ethyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-2-(3-methoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1409645
• LogD (pH = 7.4): 1.8633512
• Log P: 4.29347
• 摩尔折射率: 131.0621 cm^3
• 极化性: 51.570213 Å^3
• 极化表面积: 49.86 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: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.84
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 6