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

• ChemBase编号: 487693
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: n1(c(ncc1)C)CC(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)Cn1ccnc1C
• InChI: InChI=1S/C20H24F3N3O/c1-15-24-10-12-25(15)14-19(27)26-11-4-5-16(13-26)8-9-17-6-2-3-7-18(17)20(21,22)23/h2-3,6-7,10,12,16H,4-5,8-9,11,13-14H2,1H3
• InChIKey: KWPASRLNHJQDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-[(2-methyl-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): 2.432707
• LogD (pH = 7.4): 3.217647
• Log P: 3.4360383
• 摩尔折射率: 97.9347 cm^3
• 极化性: 36.508064 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6