1-(2-methoxyphenyl)-4-(4-methoxyphenyl)-3-phenylpiperazine-2,5-dione

• ChemBase编号: 215830
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C24H22N2O4/c1-29-19-14-12-18(13-15-19)26-22(27)16-25(20-10-6-7-11-21(20)30-2)24(28)23(26)17-8-4-3-5-9-17/h3-15,23H,16H2,1-2H3
• InChIKey: MJERZHTWJCARLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(4-methoxyphenyl)-3-phenylpiperazine-2,5-dione
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(4-methoxyphenyl)-3-phenylpiperazine-2,5-dione

登记号

• PubChem SID: 164271740
• PubChem CID: 16406371

理论计算性质

• Acid pKa: 12.025863
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1737893
• LogD (pH = 7.4): 3.1737792
• Log P: 3.1737895
• 摩尔折射率: 112.2399 cm^3
• 极化性: 43.575493 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