4-[2-methyl-4-(3-methylphenyl)-5-oxopiperazine-1-carbonyl]benzonitrile

• ChemBase编号: 711393
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)c2ccc(C#N)cc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H19N3O2/c1-14-4-3-5-18(10-14)23-12-15(2)22(13-19(23)24)20(25)17-8-6-16(11-21)7-9-17/h3-10,15H,12-13H2,1-2H3
• InChIKey: RVRLJGVNIMUEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-4-(3-methylphenyl)-5-oxopiperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[2-methyl-4-(3-methylphenyl)-5-oxopiperazine-1-carbonyl]benzonitrile
• 别名: 4-{[2-methyl-4-(3-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.279903
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.662157
• LogD (pH = 7.4): 2.662157
• Log P: 2.662157
• 摩尔折射率: 95.6202 cm^3
• 极化性: 36.022808 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.41
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2