ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 350084
• 分子式: C21H24F3N3O4
• 平均质量: 439.4281696
• 单一同位素质量: 439.17189092
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H24F3N3O4/c1-3-31-19(29)20(13-14-4-6-15(30-2)7-5-14)8-10-27(11-9-20)18(28)16-12-17(26-25-16)21(22,23)24/h4-7,12H,3,8-11,13H2,1-2H3,(H,25,26)
• InChIKey: OGDVFRYUNOWBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.339539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3110378
• LogD (pH = 7.4): 3.2656188
• Log P: 3.3116505
• 摩尔折射率: 107.6562 cm^3
• 极化性: 39.916733 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 2.96
• LOG S: -5.02
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4