2-[4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 342350
• 分子式: C22H31ClN4O3
• 平均质量: 434.95954
• 单一同位素质量: 434.20846855
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)CC(=O)N(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H31ClN4O3/c1-25(2)21(30)16-26-11-13-27(14-12-26)20(29)8-10-22(9-7-19(28)24-22)15-17-3-5-18(23)6-4-17/h3-6H,7-16H2,1-2H3,(H,24,28)
• InChIKey: GBVSGTFDAAQNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-(4-{3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.707353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13608979
• LogD (pH = 7.4): 0.61922115
• Log P: 0.6306847
• 摩尔折射率: 116.895 cm^3
• 极化性: 45.382584 Å^3
• 极化表面积: 72.96 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: 2.02
• LOG S: -0.94
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7