4-(benzyloxy)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 825258
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)15-10-14(21-22-15)16(24)23-8-6-13(7-9-23)25-11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,21,22)
• InChIKey: VIDSBCIQLMUHMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.339439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4441683
• LogD (pH = 7.4): 2.3987396
• Log P: 2.4447813
• 摩尔折射率: 87.1845 cm^3
• 极化性: 31.748613 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5