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

• ChemBase编号: 377342
• 分子式: C27H34FN3O4
• 平均质量: 483.5749632
• 单一同位素质量: 483.2533348
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C27H34FN3O4/c1-3-35-24-7-5-4-6-23(24)30-14-16-31(17-15-30)26(33)11-13-27(12-10-25(32)29-27)19-20-8-9-21(34-2)18-22(20)28/h4-9,18H,3,10-17,19H2,1-2H3,(H,29,32)
• InChIKey: PKNVCNQILOWIBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4513235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.983315
• LogD (pH = 7.4): 2.9835317
• Log P: 2.9835348
• 摩尔折射率: 132.7799 cm^3
• 极化性: 50.6798 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.88
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6