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

• ChemBase编号: 478262
• 分子式: C26H31ClFN3O3
• 平均质量: 487.9940432
• 单一同位素质量: 487.20379777
• SMILES: N1(c2cc(ccc2C)Cl)CCN(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCN(CC2)c2cc(Cl)ccc2C)CCC(=O)N1
• InChI: InChI=1S/C26H31ClFN3O3/c1-18-3-5-20(27)15-23(18)30-11-13-31(14-12-30)25(33)8-10-26(9-7-24(32)29-26)17-19-4-6-21(34-2)16-22(19)28/h3-6,15-16H,7-14,17H2,1-2H3,(H,29,32)
• InChIKey: INEKPUBHCULPAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.489673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9017825
• LogD (pH = 7.4): 3.9018629
• Log P: 3.901864
• 摩尔折射率: 131.4141 cm^3
• 极化性: 49.963894 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6