4-(1H-imidazol-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 393694
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1C(F)(F)F)n1cncc1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)14-4-2-1-3-13(14)11-22-8-5-16(6-9-22,15(24)25)23-10-7-21-12-23/h1-4,7,10,12H,5-6,8-9,11H2,(H,24,25)
• InChIKey: INENKGJUNLUQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4174843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52411985
• LogD (pH = 7.4): 0.13208239
• Log P: 0.11260348
• 摩尔折射率: 86.0713 cm^3
• 极化性: 32.065674 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4