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

• ChemBase编号: 413949
• 分子式: C26H30ClN3O4
• 平均质量: 483.9871
• 单一同位素质量: 483.19248414
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H30ClN3O4/c1-34-22-8-4-20(5-9-22)25(33)30-16-14-29(15-17-30)24(32)11-13-26(12-10-23(31)28-26)18-19-2-6-21(27)7-3-19/h2-9H,10-18H2,1H3,(H,28,31)
• InChIKey: NSTAXOWWQGFFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.529568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.435689
• LogD (pH = 7.4): 2.435689
• Log P: 2.4356894
• 摩尔折射率: 130.5997 cm^3
• 极化性: 50.22381 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: 3.15
• LOG S: -3.56
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6