2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile

• ChemBase编号: 262442
• 分子式: C12H20N4
• 平均质量: 220.314
• 单一同位素质量: 220.16879666
• SMILES: N1(C(C#N)(C)C)CCN(C(C#N)(C)C)CC1
• Canonical SMILES: N#CC(N1CCN(CC1)C(C#N)(C)C)(C)C
• InChI: InChI=1S/C12H20N4/c1-11(2,9-13)15-5-7-16(8-6-15)12(3,4)10-14/h5-8H2,1-4H3
• InChIKey: JAZFVYAYXCWTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile
• IUPAC传统名: 2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile
• 别名: 2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile

登记号

• MDL号: MFCD12913161
• PubChem SID: 164318352
• PubChem CID: 45792069

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9863306
• LogD (pH = 7.4): 1.110379
• Log P: 1.1122136
• 摩尔折射率: 64.5804 cm^3
• 极化性: 24.83936 Å^3
• 极化表面积: 54.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 182 - 184°C
• 疏水性(logP): -0.485

产品相关信息

• 纯度: 95%