ethyl 1-(3-acetyl-1H-pyrazole-5-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 382879
• 分子式: C22H24F3N3O4
• 平均质量: 451.4388696
• 单一同位素质量: 451.17189092
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]nc(c1)C(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O4/c1-3-32-20(31)21(13-15-6-4-5-7-16(15)22(23,24)25)8-10-28(11-9-21)19(30)18-12-17(14(2)29)26-27-18/h4-7,12H,3,8-11,13H2,1-2H3,(H,26,27)
• InChIKey: YOWAVTGEYJSPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8380623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0250282
• LogD (pH = 7.4): 2.8957868
• Log P: 3.0269692
• 摩尔折射率: 111.5958 cm^3
• 极化性: 41.132885 Å^3
• 极化表面积: 92.36 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: 2.57
• LOG S: -4.56
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5