1-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-3-[4-(propan-2-yl)phenyl]piperazine-2,5-dione

• ChemBase编号: 215858
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccc(cc1)C(C)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccc(cc1)C(C)C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C28H30N2O5/c1-18(2)19-6-8-20(9-7-19)27-28(32)29(24-16-23(34-4)14-15-25(24)35-5)17-26(31)30(27)21-10-12-22(33-3)13-11-21/h6-16,18,27H,17H2,1-5H3
• InChIKey: JKEMJZAHSDTKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-3-[4-(propan-2-yl)phenyl]piperazine-2,5-dione
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-3-(4-isopropylphenyl)-4-(4-methoxyphenyl)piperazine-2,5-dione

登记号

• PubChem SID: 164271768
• PubChem CID: 16406387

理论计算性质

• Acid pKa: 12.025806
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.261127
• LogD (pH = 7.4): 4.261117
• Log P: 4.2611275
• 摩尔折射率: 132.8939 cm^3
• 极化性: 51.539467 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 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