2-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 769495
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)CN(CC(=O)NCc2c(C)cccc2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-16-4-2-3-5-18(16)13-23-20(26)14-24-10-11-25(21(27)15-24)19-8-6-17(12-22)7-9-19/h2-9H,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: KIRGHILHIGVCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[4-(4-cyanophenyl)-3-oxo-1-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.865897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7497333
• LogD (pH = 7.4): 1.7832587
• Log P: 1.7837032
• 摩尔折射率: 103.6758 cm^3
• 极化性: 39.60623 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.47
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 5