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

• ChemBase编号: 402406
• 分子式: C20H23F3N2O3
• 平均质量: 396.4034296
• 单一同位素质量: 396.16607727
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O3/c1-2-25-17(27)13-19(18(25)28,12-16(26)24-9-4-3-5-10-24)14-7-6-8-15(11-14)20(21,22)23/h6-8,11H,2-5,9-10,12-13H2,1H3
• InChIKey: QRJZSPADAUMQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-[2-oxo-2-(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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.312768
• LogD (pH = 7.4): 2.312768
• Log P: 2.312768
• 摩尔折射率: 97.0949 cm^3
• 极化性: 36.447716 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.11
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3