5-[(4-fluorophenyl)methyl]-5-{3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 373753
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O4/c1-34-22-5-3-2-4-21(22)25(33)30-16-14-29(15-17-30)24(32)11-13-26(12-10-23(31)28-26)18-19-6-8-20(27)9-7-19/h2-9H,10-18H2,1H3,(H,28,31)
• InChIKey: IVTQGGIALBMYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.507564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9743463
• LogD (pH = 7.4): 1.9743463
• Log P: 1.9743466
• 摩尔折射率: 126.0113 cm^3
• 极化性: 48.032436 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6