1-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 725627
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-16-7-5-6-10-18(16)23-14-13-22(15-21(23)26)20(25)12-11-19(24)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
• InChIKey: YONPOXLQABQJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 1-(2-methylphenyl)-4-(4-oxo-4-phenylbutanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.777928
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1144133
• LogD (pH = 7.4): 2.1144133
• Log P: 2.1144133
• 摩尔折射率: 99.5197 cm^3
• 极化性: 38.14734 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.97
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5