2-[4-(2-methyl-2-phenylpropanoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 781616
• 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)C(c2ccccc2)(C)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H21N3O2/c1-21(2,17-9-4-3-5-10-17)20(26)23-12-13-24(19(25)15-23)18-11-7-6-8-16(18)14-22/h3-11H,12-13,15H2,1-2H3
• InChIKey: QCFIPWADHNNEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-2-phenylpropanoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2-methyl-2-phenylpropanoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2-methyl-2-phenylpropanoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.269723
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8113267
• LogD (pH = 7.4): 2.8113267
• Log P: 2.8113267
• 摩尔折射率: 99.2871 cm^3
• 极化性: 38.158646 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: 2.55
• LOG S: -4.18
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3