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

• ChemBase编号: 367570
• 分子式: C22H27F3N2O4
• 平均质量: 440.4559896
• 单一同位素质量: 440.19229201
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(CC1)COC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O4/c1-3-27-19(29)13-21(20(27)30,16-5-4-6-17(11-16)22(23,24)25)12-18(28)26-9-7-15(8-10-26)14-31-2/h4-6,11,15H,3,7-10,12-14H2,1-2H3
• InChIKey: MEJQGOSIALTBGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.609669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8841887
• LogD (pH = 7.4): 1.8841888
• Log P: 1.8841888
• 摩尔折射率: 108.2464 cm^3
• 极化性: 40.83888 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -5.28
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4