4-ethyl-4-[({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}amino)methyl]hexanenitrile

• ChemBase编号: 619054
• 分子式: C21H40N4
• 平均质量: 348.5691
• 单一同位素质量: 348.3252973
• SMILES: N1(C2(CNCC(CCC#N)(CC)CC)CCCCC2)CCN(CC1)C
• Canonical SMILES: N#CCCC(CNCC1(CCCCC1)N1CCN(CC1)C)(CC)CC
• InChI: InChI=1S/C21H40N4/c1-4-20(5-2,10-9-13-22)18-23-19-21(11-7-6-8-12-21)25-16-14-24(3)15-17-25/h23H,4-12,14-19H2,1-3H3
• InChIKey: BGIBMCXSIFZQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-4-[({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}amino)methyl]hexanenitrile
• IUPAC传统名: 4-ethyl-4-[({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}amino)methyl]hexanenitrile
• 别名: 4-ethyl-4-[({[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}amino)methyl]hexanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1128614
• LogD (pH = 7.4): -0.103439234
• Log P: 3.5342107
• 摩尔折射率: 106.8574 cm^3
• 极化性: 42.402718 Å^3
• 极化表面积: 42.3 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.38
• 极化表面积: 42.3 Å^2
• 可自由旋转的化学键: 9