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

• ChemBase编号: 397799
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(nc2c(cc1CNCC1CCCCC1)ccc(c2)OC)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc(OC)ccc2cc1CNCC1CCCCC1
• InChI: InChI=1S/C24H36N4O/c1-3-27-11-13-28(14-12-27)24-21(18-25-17-19-7-5-4-6-8-19)15-20-9-10-22(29-2)16-23(20)26-24/h9-10,15-16,19,25H,3-8,11-14,17-18H2,1-2H3
• InChIKey: OLVSHFWKRUFNSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93272376
• LogD (pH = 7.4): 1.8524033
• Log P: 4.5522904
• 摩尔折射率: 120.9763 cm^3
• 极化性: 48.024647 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.22
• LOG S: -4.06
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 5