2-(2-ethyl-1H-imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 444756
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-2-19-25-11-13-26(19)15-20(28)27-12-5-6-16(14-27)9-10-17-7-3-4-8-18(17)21(22,23)24/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14-15H2,1H3
• InChIKey: WGXFOVVWLQQDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1541276
• LogD (pH = 7.4): 3.9613152
• Log P: 4.136574
• 摩尔折射率: 102.5616 cm^3
• 极化性: 38.332882 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7