ethyl 4-(2-phenylethyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 469308
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O3/c1-2-30-19(29)20(9-8-15-6-4-3-5-7-15)10-12-27(13-11-20)18(28)16-14-17(26-25-16)21(22,23)24/h3-7,14H,2,8-13H2,1H3,(H,25,26)
• InChIKey: WIRFMMBAMYKCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.33954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9132776
• LogD (pH = 7.4): 3.8678586
• Log P: 3.9138904
• 摩尔折射率: 105.794 cm^3
• 极化性: 39.173946 Å^3
• 极化表面积: 75.29 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: 3.42
• LOG S: -6.42
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5