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

• ChemBase编号: 678911
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-2-26-14-17(12-24-26)19(27)25-11-5-6-15(13-25)9-10-16-7-3-4-8-18(16)20(21,22)23/h3-4,7-8,12,14-15H,2,5-6,9-11,13H2,1H3
• InChIKey: NVWMAGZJXPAZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-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): 4.1720223
• LogD (pH = 7.4): 4.1720347
• Log P: 4.172035
• 摩尔折射率: 110.4661 cm^3
• 极化性: 36.301693 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: 3.38
• LOG S: -4.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6