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

• ChemBase编号: 658160
• 分子式: C20H20F5N3O3
• 平均质量: 445.383116
• 单一同位素质量: 445.14248262
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H20F5N3O3/c1-2-31-18(30)19(10-12-4-5-13(21)8-14(12)22)6-3-7-28(11-19)17(29)15-9-16(27-26-15)20(23,24)25/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,26,27)
• InChIKey: SVMSMYSDCVYPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.338596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.910019
• LogD (pH = 7.4): 3.8645067
• Log P: 3.910633
• 摩尔折射率: 101.4718 cm^3
• 极化性: 37.020958 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.64
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4