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

• ChemBase编号: 355406
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)c2c(C#N)cccc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O2/c1-15-7-9-17(10-8-15)14-23-11-12-24(16(2)20(23)25)21(26)19-6-4-3-5-18(19)13-22/h3-10,16H,11-12,14H2,1-2H3
• InChIKey: RLXUVCJIQJEAML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.880861
• LogD (pH = 7.4): 2.880861
• Log P: 2.880861
• 摩尔折射率: 100.5303 cm^3
• 极化性: 37.87605 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
• Acid pKa: 19.578888

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.9
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3