ethyl 1-(1H-pyrazol-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 413493
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3n[nH]cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc[nH]n1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-2-28-18(27)19(13-15-5-3-4-6-17(15)20(21,22)23)8-11-26(12-9-19)14-16-7-10-24-25-16/h3-7,10H,2,8-9,11-14H2,1H3,(H,24,25)
• InChIKey: VKIBBDMLNCDZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-pyrazol-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-pyrazol-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(1H-pyrazol-3-ylmethyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.1909685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5786035
• LogD (pH = 7.4): 3.7929041
• Log P: 3.8883464
• 摩尔折射率: 100.8362 cm^3
• 极化性: 37.756016 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.34
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5