ethyl 4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazine-1-carboxylate

• ChemBase编号: 499189
• 分子式: C21H28ClN3O4
• 平均质量: 421.91772
• 单一同位素质量: 421.17683407
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O4/c1-2-29-20(28)25-13-11-24(12-14-25)19(27)8-10-21(9-7-18(26)23-21)15-16-3-5-17(22)6-4-16/h3-6H,2,7-15H2,1H3,(H,23,26)
• InChIKey: IPHXBGBHRSQRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazine-1-carboxylate
• 别名: ethyl 4-{3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-piperazinecarboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 1.715285
• Log P: 1.7152853
• 摩尔折射率: 109.8382 cm^3
• 极化性: 42.74188 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
• Acid pKa: 13.494477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.715285

Provided by Chembridge

• Log P: 3.03
• LOG S: -3.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1