1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione

• ChemBase编号: 162317
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1N(C(=O)CN(C1=O)C(CO)c1ccccc1)C(CO)c1ccccc1
• Canonical SMILES: OCC(N1CC(=O)N(CC1=O)C(c1ccccc1)CO)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-13-17(15-7-3-1-4-8-15)21-11-20(26)22(12-19(21)25)18(14-24)16-9-5-2-6-10-16/h1-10,17-18,23-24H,11-14H2
• InChIKey: QBDNINOGEAFNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione
• IUPAC传统名: 1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione
• 别名: 1,4-Bis-(2-hydroxy-1-phenylethyl)piperazine-2,5-dione

登记号

• CAS号: 7592-99-6
• PubChem SID: 162256452
• PubChem CID: 45038372

理论计算性质

• Acid pKa: 14.700292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.425062
• LogD (pH = 7.4): 0.42506197
• Log P: 0.425062
• 摩尔折射率: 96.5506 cm^3
• 极化性: 37.58488 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Colourless Low Melting Solid