1-ethyl-4-[(2-phenylphenyl)methyl]piperazine-2,3-dione

• ChemBase编号: 795357
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C1(=O)C(=O)N(CCN1Cc1c(c2ccccc2)cccc1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-2-20-12-13-21(19(23)18(20)22)14-16-10-6-7-11-17(16)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
• InChIKey: RDYWAUBABYDMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(2-phenylphenyl)methyl]piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-[(2-phenylphenyl)methyl]piperazine-2,3-dione
• 别名: 1-(biphenyl-2-ylmethyl)-4-ethylpiperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.574049
• LogD (pH = 7.4): 2.574049
• Log P: 2.574049
• 摩尔折射率: 90.1982 cm^3
• 极化性: 35.87173 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4