1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-(3-fluorophenoxy)piperidine

• ChemBase编号: 489418
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-11-2-1-3-13(10-11)24-12-5-8-21(9-6-12)15(23)14-4-7-20-22(14)16(18)19/h1-4,7,10,12,16H,5-6,8-9H2
• InChIKey: GPQYFJPSRNWSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3407674
• LogD (pH = 7.4): 2.3407707
• Log P: 2.3407707
• 摩尔折射率: 91.9202 cm^3
• 极化性: 29.897537 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4