2-{4-[2-(2,5-dimethylphenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 455194
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CN(C(=O)Cc2c(ccc(c2)C)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H21N3O2/c1-15-7-8-16(2)18(11-15)12-20(25)23-9-10-24(21(26)14-23)19-6-4-3-5-17(19)13-22/h3-8,11H,9-10,12,14H2,1-2H3
• InChIKey: NNYAQWCMVNOZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,5-dimethylphenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(2,5-dimethylphenyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(2,5-dimethylphenyl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.27039
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.739169
• LogD (pH = 7.4): 2.739169
• Log P: 2.739169
• 摩尔折射率: 100.294 cm^3
• 极化性: 38.00445 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.37
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3