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

• ChemBase编号: 451715
• 分子式: C24H32F3N3O2
• 平均质量: 451.5249896
• 单一同位素质量: 451.24466194
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nn(c1C)CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H32F3N3O2/c1-5-30-18(4)20(17(3)28-30)16-29-13-11-23(12-14-29,22(31)32-6-2)15-19-9-7-8-10-21(19)24(25,26)27/h7-10H,5-6,11-16H2,1-4H3
• InChIKey: YBXLUHQTGIENPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-3,5-dimethyl-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): 2.1374478
• LogD (pH = 7.4): 3.9034545
• Log P: 4.61829
• 摩尔折射率: 131.0642 cm^3
• 极化性: 44.832447 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5