1-ethyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 407144
• 分子式: C22H27F3N2O3
• 平均质量: 424.4565896
• 单一同位素质量: 424.19737739
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C(CC)CCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O3/c1-3-17-10-5-6-11-27(17)19(29)14-21(13-18(28)26(4-2)20(21)30)15-8-7-9-16(12-15)22(23,24)25/h7-9,12,17H,3-6,10-11,13-14H2,1-2H3
• InChIKey: HLXMYGRZCCOTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.609661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.251865
• LogD (pH = 7.4): 3.2518654
• Log P: 3.2518654
• 摩尔折射率: 106.0377 cm^3
• 极化性: 40.08488 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.82
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3