2-(4-methyl-1H-pyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 489342
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: n1(ncc(c1)C)CC(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-15-11-24-26(12-15)14-19(27)25-10-4-5-16(13-25)8-9-17-6-2-3-7-18(17)20(21,22)23/h2-3,6-7,11-12,16H,4-5,8-10,13-14H2,1H3
• InChIKey: QBMHSUJCFJHAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-methylpyrazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-[(4-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): 4.1489463
• LogD (pH = 7.4): 4.1490474
• Log P: 4.149049
• 摩尔折射率: 109.5871 cm^3
• 极化性: 36.50257 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