4-acetyl-3-hydroxy-5-phenyl-1-[2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 122688
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCN1CCNCC1)O)C(=O)C
• Canonical SMILES: CC(=O)C1=C(O)C(=O)N(C1c1ccccc1)CCN1CCNCC1
• InChI: InChI=1S/C18H23N3O3/c1-13(22)15-16(14-5-3-2-4-6-14)21(18(24)17(15)23)12-11-20-9-7-19-8-10-20/h2-6,16,19,23H,7-12H2,1H3
• InChIKey: HANYVJWQPZBKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-3-hydroxy-5-phenyl-1-[2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 4-acetyl-3-hydroxy-5-phenyl-1-[2-(piperazin-1-yl)ethyl]-5H-pyrrol-2-one
• 别名: 4-acetyl-3-hydroxy-5-phenyl-1-(2-(piperazin-1-yl)ethyl)-1H-pyrrol-2(5H)-one

登记号

• PubChem SID: 162217041
• PubChem CID: 2878533

理论计算性质

• Acid pKa: 7.2873435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7607841
• LogD (pH = 7.4): -1.6733457
• Log P: -1.5312128
• 摩尔折射率: 92.6689 cm^3
• 极化性: 35.6807 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true