4-(1H-pyrazol-1-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 384137
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(nc1)C(F)(F)F)n1cccn1
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)13-3-2-12(10-20-13)11-22-8-4-15(5-9-22,14(24)25)23-7-1-6-21-23/h1-3,6-7,10H,4-5,8-9,11H2,(H,24,25)
• InChIKey: JYMHSTPWTGSGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.972644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82616985
• LogD (pH = 7.4): -0.8760338
• Log P: -0.82694834
• 摩尔折射率: 94.5943 cm^3
• 极化性: 31.244349 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4