4-(1H-pyrazol-3-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 626733
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(Oc1ccc(CN2CCC(c3n[nH]cc3)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC(CC1)c1cc[nH]n1)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)23-14-3-1-12(2-4-14)11-22-9-6-13(7-10-22)15-5-8-20-21-15/h1-5,8,13H,6-7,9-11H2,(H,20,21)
• InChIKey: CGDHQVVYJWWOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine
• 别名: 4-(1H-pyrazol-3-yl)-1-[4-(trifluoromethoxy)benzyl]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.13967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1669394
• LogD (pH = 7.4): 2.9167526
• Log P: 4.0510106
• 摩尔折射率: 77.7461 cm^3
• 极化性: 30.25216 Å^3
• 极化表面积: 41.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.03
• 极化表面积: 41.15 Å^2