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

• ChemBase编号: 529512
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)c2cc(C#N)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H19N3O2/c1-14-6-8-18(9-7-14)23-12-15(2)22(13-19(23)24)20(25)17-5-3-4-16(10-17)11-21/h3-10,15H,12-13H2,1-2H3
• InChIKey: FKBNVDWZSUWCAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 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: 36.02223 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: 1.73
• LOG S: -3.37
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2