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

• ChemBase编号: 620282
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c1-3-28-16-17(14-26-28)15-27-11-9-21(10-12-27,20(29)30-4-2)13-18-7-5-6-8-19(18)22(23,24)25/h5-8,14,16H,3-4,9-13,15H2,1-2H3
• InChIKey: MQLMEUDVJWARHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-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): 2.2271354
• LogD (pH = 7.4): 3.891816
• Log P: 4.2873588
• 摩尔折射率: 121.323 cm^3
• 极化性: 41.32861 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: 4.17
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5