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

• ChemBase编号: 563785
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(C2CN(C(=O)Cc3c(C(F)(F)F)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-10-8-22-17(23)14-6-4-9-24(12-14)16(25)11-13-5-2-3-7-15(13)18(19,20)21/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3
• InChIKey: ODQXYCBAAJRGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: 3-(1-methyl-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): 2.1007485
• LogD (pH = 7.4): 2.7523477
• Log P: 2.7831326
• 摩尔折射率: 88.8893 cm^3
• 极化性: 32.92855 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.64
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4