2-(5-methyl-1H-pyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 330822
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: n1(CC(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)nccc1C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)Cn1nccc1C
• InChI: InChI=1S/C20H24F3N3O/c1-15-10-11-24-26(15)14-19(27)25-12-4-5-16(13-25)8-9-17-6-2-3-7-18(17)20(21,22)23/h2-3,6-7,10-11,16H,4-5,8-9,12-14H2,1H3
• InChIKey: RSYNEMGZPJVKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-[(5-methyl-1H-pyrazol-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): 3.834866
• LogD (pH = 7.4): 3.8351848
• Log P: 3.8351889
• 摩尔折射率: 109.6956 cm^3
• 极化性: 36.501343 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: 4.32
• LOG S: -5.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6