3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile

• ChemBase编号: 563979
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C17H21N3O2/c1-3-4-8-15-17(22)19(2)9-10-20(15)16(21)14-7-5-6-13(11-14)12-18/h5-7,11,15H,3-4,8-10H2,1-2H3
• InChIKey: VSZCSGKZOIJMRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0546262
• LogD (pH = 7.4): 2.0546262
• Log P: 2.0546262
• 摩尔折射率: 84.6025 cm^3
• 极化性: 32.04938 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4