ethyl 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 783232
• 分子式: C22H26F3N3O3
• 平均质量: 437.4553496
• 单一同位素质量: 437.19262637
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(n(n1)C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O3/c1-4-31-20(30)21(14-16-7-5-6-8-17(16)22(23,24)25)9-11-28(12-10-21)19(29)18-13-15(2)27(3)26-18/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: YFOIDMNWOPFQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1,5-dimethylpyrazole-3-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.872554
• LogD (pH = 7.4): 3.8725579
• Log P: 3.872558
• 摩尔折射率: 121.6812 cm^3
• 极化性: 40.84087 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.29
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4