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

• ChemBase编号: 588870
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(C2CN(C(=O)Cc3c(C(F)(F)F)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-2-24-11-9-23-18(24)15-7-5-10-25(13-15)17(26)12-14-6-3-4-8-16(14)19(20,21)22/h3-4,6,8-9,11,15H,2,5,7,10,12-13H2,1H3
• InChIKey: ICKYAGNUYKCCDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4711196
• LogD (pH = 7.4): 3.110889
• Log P: 3.1399405
• 摩尔折射率: 93.6379 cm^3
• 极化性: 34.75007 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5