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

• ChemBase编号: 833800
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-2-16-12-18(25-24-16)19(27)26-11-5-6-14(13-26)9-10-15-7-3-4-8-17(15)20(21,22)23/h3-4,7-8,12,14H,2,5-6,9-11,13H2,1H3,(H,24,25)
• InChIKey: WCRAKEPJLDZIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.784779
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4433074
• LogD (pH = 7.4): 4.4417133
• Log P: 4.443458
• 摩尔折射率: 99.5974 cm^3
• 极化性: 36.303528 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.37
• LOG S: -4.84
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6