1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(E)-2-phenylethenyl]piperazine-2,5-dione

• ChemBase编号: 215882
• 分子式: C27H26N2O2
• 平均质量: 410.50754
• 单一同位素质量: 410.19942808
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)C)/C=C/c1ccccc1)c1c(cccc1C)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)CN(C(=O)C1/C=C/c1ccccc1)c1c(C)cccc1C
• InChI: InChI=1S/C27H26N2O2/c1-19-12-15-23(16-13-19)29-24(17-14-22-10-5-4-6-11-22)27(31)28(18-25(29)30)26-20(2)8-7-9-21(26)3/h4-17,24H,18H2,1-3H3/b17-14+
• InChIKey: FKCSGKDBQVNWDY-SAPNQHFASA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(E)-2-phenylethenyl]piperazine-2,5-dione
• IUPAC传统名: 1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(E)-2-phenylethenyl]piperazine-2,5-dione

登记号

• PubChem SID: 164271792
• PubChem CID: 16406405

理论计算性质

• Acid pKa: 9.798438
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.63929
• LogD (pH = 7.4): 5.6375813
• Log P: 5.639312
• 摩尔折射率: 124.7557 cm^3
• 极化性: 47.3826 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds