3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 327046
• 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)N1CCC(CC1)c1ccncc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O3/c1-26-20(28)14-23(22(26)30,18-4-2-3-5-19(18)24)15-21(29)27-12-8-17(9-13-27)16-6-10-25-11-7-16/h2-7,10-11,17H,8-9,12-15H2,1H3
• InChIKey: RRQMFKOFTSIPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.542408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3088226
• LogD (pH = 7.4): 1.4222482
• Log P: 1.4239641
• 摩尔折射率: 109.0757 cm^3
• 极化性: 41.843468 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: 1.43
• LOG S: -4.59
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4