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

• ChemBase编号: 358142
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(c2c(c(ccc2)C)C)CCN(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCN(CC2)c2cccc(c2C)C)CCC(=O)N1
• InChI: InChI=1S/C27H34FN3O3/c1-19-5-4-6-24(20(19)2)30-13-15-31(16-14-30)26(33)10-12-27(11-9-25(32)29-27)18-21-7-8-22(34-3)17-23(21)28/h4-8,17H,9-16,18H2,1-3H3,(H,29,32)
• InChIKey: NAMOMUCPBVXYPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8028882
• LogD (pH = 7.4): 3.8111343
• Log P: 3.811241
• 摩尔折射率: 131.6505 cm^3
• 极化性: 49.831573 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: 3.14
• LOG S: -4.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6