1-ethyl-4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 584521
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C17H28N4/c1-5-16-13-19(7-8-21(16)14(3)4)11-15-9-17(10-18)20(6-2)12-15/h9,12,14,16H,5-8,11,13H2,1-4H3
• InChIKey: OXDMTMHEMLKHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39255047
• LogD (pH = 7.4): 1.0773538
• Log P: 2.910708
• 摩尔折射率: 88.7642 cm^3
• 极化性: 34.225834 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.18
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5