2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 628090
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C1(=O)C(N(Cc2c(C#N)cccc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccccc1C#N
• InChI: InChI=1S/C17H23N3O/c1-3-4-9-16-17(21)19(2)10-11-20(16)13-15-8-6-5-7-14(15)12-18/h5-8,16H,3-4,9-11,13H2,1-2H3
• InChIKey: RZUKKPZOEFGSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
• 别名: 2-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1201086
• LogD (pH = 7.4): 2.6830585
• Log P: 2.6980307
• 摩尔折射率: 84.2734 cm^3
• 极化性: 32.57971 Å^3
• 极化表面积: 47.34 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: 2.36
• LOG S: -3.56
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5