4-{4-[2-(4-methylphenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 507587
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)CN(C(=O)Cc2ccc(cc2)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H19N3O2/c1-15-2-4-16(5-3-15)12-19(24)22-10-11-23(20(25)14-22)18-8-6-17(13-21)7-9-18/h2-9H,10-12,14H2,1H3
• InChIKey: NBLQJKGZZGEEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2257476
• LogD (pH = 7.4): 2.2257476
• Log P: 2.2257476
• 摩尔折射率: 95.2528 cm^3
• 极化性: 36.238224 Å^3
• 极化表面积: 64.41 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: 2.57
• LOG S: -4.09
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3