ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 781377
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-3-29-19(28)20(12-17-6-4-5-7-18(17)21(22,23)24)8-10-27(11-9-20)15-16-13-25-26(2)14-16/h4-7,13-14H,3,8-12,15H2,1-2H3
• InChIKey: FHYAHIFPUUSCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-methylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 1.8264277
• LogD (pH = 7.4): 3.5069396
• Log P: 3.9305508
• 摩尔折射率: 116.5744 cm^3
• 极化性: 39.50326 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5