5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 489913
• 分子式: C24H28FN3O4S
• 平均质量: 473.5602232
• 单一同位素质量: 473.17845561
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1)c1sccc1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCN(CC2)C(=O)c2cccs2)CCC(=O)N1
• InChI: InChI=1S/C24H28FN3O4S/c1-32-19-15-17(4-5-18(19)25)16-24(8-6-21(29)26-24)9-7-22(30)27-10-12-28(13-11-27)23(31)20-3-2-14-33-20/h2-5,14-15H,6-13,16H2,1H3,(H,26,29)
• InChIKey: QMNOLLRUBPOONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(4-fluoro-3-methoxybenzyl)-5-{3-oxo-3-[4-(2-thienylcarbonyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.374742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8872277
• LogD (pH = 7.4): 1.8872275
• Log P: 1.887228
• 摩尔折射率: 122.9012 cm^3
• 极化性: 46.76765 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.21
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6