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

• ChemBase编号: 489709
• 分子式: C26H31ClFN3O3
• 平均质量: 487.9940432
• 单一同位素质量: 487.20379777
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCN(CC2)Cc2cccc(c2)Cl)CCC(=O)N1
• InChI: InChI=1S/C26H31ClFN3O3/c1-34-22-6-5-20(23(28)16-22)17-26(9-7-24(32)29-26)10-8-25(33)31-13-11-30(12-14-31)18-19-3-2-4-21(27)15-19/h2-6,15-16H,7-14,17-18H2,1H3,(H,29,32)
• InChIKey: DDHGKSOFXKMNHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.474183
• LogD (pH = 7.4): 3.1973507
• Log P: 3.2217956
• 摩尔折射率: 130.487 cm^3
• 极化性: 50.4134 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -2.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7