2-butyl-N-(3-cyanophenyl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 825934
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C17H22N4O2/c1-3-4-8-15-16(22)20(2)9-10-21(15)17(23)19-14-7-5-6-13(11-14)12-18/h5-7,11,15H,3-4,8-10H2,1-2H3,(H,19,23)
• InChIKey: TZFSSDPNIQPIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(3-cyanophenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(3-cyanophenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-(3-cyanophenyl)-4-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.9771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1081507
• LogD (pH = 7.4): 2.1081498
• Log P: 2.1081507
• 摩尔折射率: 89.0638 cm^3
• 极化性: 33.396626 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4