2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]benzonitrile

• ChemBase编号: 392966
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)c2c(C#N)cccc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C17H23N3O/c1-4-15-12-19(9-10-20(15)13(2)3)17(21)16-8-6-5-7-14(16)11-18/h5-8,13,15H,4,9-10,12H2,1-3H3
• InChIKey: JLFPFBDRJCDMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)benzonitrile
• 别名: 2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34415516
• LogD (pH = 7.4): 2.0890846
• Log P: 2.6869345
• 摩尔折射率: 84.8117 cm^3
• 极化性: 32.36456 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.79
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3