1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 347578
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: C(c1c(CC(=O)N2CCC(c3ncc[nH]3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)14-4-2-1-3-13(14)11-15(24)23-9-5-12(6-10-23)16-21-7-8-22-16/h1-4,7-8,12H,5-6,9-11H2,(H,21,22)
• InChIKey: LYFHGRPVQXRVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: 4-(1H-imidazol-2-yl)-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6352931
• LogD (pH = 7.4): 2.358302
• Log P: 2.403549
• 摩尔折射率: 84.1466 cm^3
• 极化性: 31.184292 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 1.91
• LOG S: -3.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4