N-(4-fluorophenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 375199
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C(=O)(C(=O)N1CCC(N2C(=O)CCC2)CC1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H20FN3O3/c18-12-3-5-13(6-4-12)19-16(23)17(24)20-10-7-14(8-11-20)21-9-1-2-15(21)22/h3-6,14H,1-2,7-11H2,(H,19,23)
• InChIKey: RPNHKMLLJRTCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(4-fluorophenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-(4-fluorophenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.42085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43436456
• LogD (pH = 7.4): 0.43432587
• Log P: 0.4343652
• 摩尔折射率: 87.1655 cm^3
• 极化性: 32.497814 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.07
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3