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

• ChemBase编号: 352083
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C27H34FN3O3/c1-19-4-7-23(20(2)16-19)30-12-14-31(15-13-30)26(33)9-11-27(10-8-25(32)29-27)18-21-5-6-22(28)24(17-21)34-3/h4-7,16-17H,8-15,18H2,1-3H3,(H,29,32)
• InChIKey: OESRWFNLJKSAOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.544667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.796149
• LogD (pH = 7.4): 3.8110473
• Log P: 3.811241
• 摩尔折射率: 131.6505 cm^3
• 极化性: 49.83133 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: 2.99
• LOG S: -4.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6