1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 585594
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H24F3N3O/c1-14-12-18(25(2)24-14)19(27)26-11-5-6-15(13-26)9-10-16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,12,15H,5-6,9-11,13H2,1-2H3
• InChIKey: MFDMZGPDLJZNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 3.866478
• LogD (pH = 7.4): 3.8665967
• Log P: 3.8665984
• 摩尔折射率: 110.1865 cm^3
• 极化性: 36.22815 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5