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

• ChemBase编号: 348208
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)C(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-4-31-21(30)22(13-19-7-5-6-8-20(19)23(24,25)26)9-11-28(12-10-22)15-18-14-27-29(16-18)17(2)3/h5-8,14,16-17H,4,9-13,15H2,1-3H3
• InChIKey: DPIJWKWLWSDPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-isopropylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1-isopropyl-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): 2.6823275
• LogD (pH = 7.4): 4.332052
• Log P: 4.7039337
• 摩尔折射率: 125.7418 cm^3
• 极化性: 43.15544 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: 4.48
• LOG S: -4.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5