N-(3-cyano-4-methylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 358626
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-15-4-6-18(10-17(15)3)13-25-8-9-26(14-21(25)27)22(28)24-20-7-5-16(2)19(11-20)12-23/h4-7,10-11H,8-9,13-14H2,1-3H3,(H,24,28)
• InChIKey: UHPIGDBCVODGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(3-cyano-4-methylphenyl)-4-(3,4-dimethylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3924642
• LogD (pH = 7.4): 3.3924637
• Log P: 3.3924642
• 摩尔折射率: 110.5801 cm^3
• 极化性: 40.90415 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 3.09
• LOG S: -4.85
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3