1-(2,6-dimethylphenyl)-3,4-bis(4-methoxyphenyl)piperazine-2,5-dione

• ChemBase编号: 215923
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccc(cc1)OC)c1c(cccc1C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccc(cc1)OC)c1c(C)cccc1C
• InChI: InChI=1S/C26H26N2O4/c1-17-6-5-7-18(2)24(17)27-16-23(29)28(20-10-14-22(32-4)15-11-20)25(26(27)30)19-8-12-21(31-3)13-9-19/h5-15,25H,16H2,1-4H3
• InChIKey: GZTLDPTXVGJEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-3,4-bis(4-methoxyphenyl)piperazine-2,5-dione
• IUPAC传统名: 1-(2,6-dimethylphenyl)-3,4-bis(4-methoxyphenyl)piperazine-2,5-dione

登记号

• PubChem SID: 164271833
• PubChem CID: 16406432

理论计算性质

• Acid pKa: 12.028475
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.200632
• LogD (pH = 7.4): 4.200622
• Log P: 4.200632
• 摩尔折射率: 122.3223 cm^3
• 极化性: 47.103256 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds