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

• ChemBase编号: 762845
• 分子式: C25H26F3N3O4
• 平均质量: 489.4868496
• 单一同位素质量: 489.18754099
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(CC1)Oc1cnccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Oc1cccnc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O4/c1-2-31-22(33)15-24(23(31)34,17-5-3-6-18(13-17)25(26,27)28)14-21(32)30-11-8-19(9-12-30)35-20-7-4-10-29-16-20/h3-7,10,13,16,19H,2,8-9,11-12,14-15H2,1H3
• InChIKey: IOXILEFKLNTLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.609669
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8286995
• LogD (pH = 7.4): 1.8959931
• Log P: 1.8969407
• 摩尔折射率: 120.7802 cm^3
• 极化性: 45.80838 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -5.75
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5