5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 335674
• 分子式: C25H30FN3O4
• 平均质量: 455.5218032
• 单一同位素质量: 455.22203468
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCN(CC2)c2ccc(cc2)O)CCC(=O)N1)F
• InChI: InChI=1S/C25H30FN3O4/c1-33-21-6-7-22(26)18(16-21)17-25(10-8-23(31)27-25)11-9-24(32)29-14-12-28(13-15-29)19-2-4-20(30)5-3-19/h2-7,16,30H,8-15,17H2,1H3,(H,27,31)
• InChIKey: LIWPILJVYXPLAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.29808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.451101
• LogD (pH = 7.4): 2.4798732
• Log P: 2.4808328
• 摩尔折射率: 123.549 cm^3
• 极化性: 46.93769 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6