4-{4-[4-(2-methylpropyl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 699122
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C22H23N3O2/c1-16(2)13-17-3-7-19(8-4-17)22(27)24-11-12-25(21(26)15-24)20-9-5-18(14-23)6-10-20/h3-10,16H,11-13,15H2,1-2H3
• InChIKey: REMIRDWPEJXARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-methylpropyl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[4-(2-methylpropyl)benzoyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-[4-(4-isobutylbenzoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.289947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4217386
• LogD (pH = 7.4): 3.4217386
• Log P: 3.4217386
• 摩尔折射率: 104.952 cm^3
• 极化性: 39.703583 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: 2.92
• LOG S: -4.59
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4