1-(3-ethyl-1H-pyrazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 602962
• 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)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-2-18-16(12-24-25-18)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: OMJDISPQDSRMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5232987
• LogD (pH = 7.4): 4.523423
• Log P: 4.523457
• 摩尔折射率: 99.7199 cm^3
• 极化性: 36.302197 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: 3.99
• LOG S: -5.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6