5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 668273
• 分子式: C28H33ClN2O3
• 平均质量: 481.02622
• 单一同位素质量: 480.21797061
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)CCc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H33ClN2O3/c29-24-11-8-22(9-12-24)19-28(16-14-26(33)30-28)17-15-27(34)31-18-4-7-23(20-31)25(32)13-10-21-5-2-1-3-6-21/h1-3,5-6,8-9,11-12,23H,4,7,10,13-20H2,(H,30,33)
• InChIKey: SJSUQOVHRDWXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-chlorophenyl)methyl]-5-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(4-chlorobenzyl)-5-{3-oxo-3-[3-(3-phenylpropanoyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.624292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5027237
• LogD (pH = 7.4): 4.502724
• Log P: 4.502724
• 摩尔折射率: 134.2466 cm^3
• 极化性: 52.28072 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.05
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 9