3-(4-ethyl-1H-pyrazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 416512
• 分子式: C18H22F3N3
• 平均质量: 337.3825896
• 单一同位素质量: 337.17658238
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N3/c1-2-13-10-22-23-17(13)15-7-5-9-24(12-15)11-14-6-3-4-8-16(14)18(19,20)21/h3-4,6,8,10,15H,2,5,7,9,11-12H2,1H3,(H,22,23)
• InChIKey: LCBKOXJOBJWZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.424809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.404468
• LogD (pH = 7.4): 3.1678886
• Log P: 4.2094584
• 摩尔折射率: 90.5453 cm^3
• 极化性: 33.07832 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 4.22
• LOG S: -4.41
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3