3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 441297
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2cnccc2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCCC2c2cccnc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H24FN3O3/c1-26-20(28)13-23(22(26)30,17-7-4-8-18(24)12-17)14-21(29)27-11-3-2-9-19(27)16-6-5-10-25-15-16/h4-8,10,12,15,19H,2-3,9,11,13-14H2,1H3
• InChIKey: NXXFDSSGRPHMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-1-methyl-3-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.634182
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7187842
• LogD (pH = 7.4): 1.7864282
• Log P: 1.7873813
• 摩尔折射率: 108.7149 cm^3
• 极化性: 41.841755 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.99
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4