5-[(4-fluorophenyl)methyl]-5-[3-oxo-3-(3-propanoylpiperidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 341360
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O3/c1-2-19(26)17-4-3-13-25(15-17)21(28)10-12-22(11-9-20(27)24-22)14-16-5-7-18(23)8-6-16/h5-8,17H,2-4,9-15H2,1H3,(H,24,27)
• InChIKey: WEKWFNLHLLGHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-[3-oxo-3-(3-propanoylpiperidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-[3-oxo-3-(3-propanoylpiperidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 5-(4-fluorobenzyl)-5-[3-oxo-3-(3-propionyl-1-piperidinyl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.635965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4630084
• LogD (pH = 7.4): 2.4630086
• Log P: 2.4630089
• 摩尔折射率: 104.9622 cm^3
• 极化性: 40.50945 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.84
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6