1-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 100452
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: N1(CCC(CC1)C(=O)O)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-10(2-4-12)9-18-7-5-11(6-8-18)13(19)20/h1-4,11H,5-9H2,(H,19,20)
• InChIKey: OQCSXSSVAUPVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-[4-(Trifluoromethyl)benzyl]piperidine-4-carboxylic acid 97%

登记号

• MDL号: MFCD05169708
• PubChem SID: 162086543
• PubChem CID: 4457853

理论计算性质

• Acid pKa: 3.8889232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12885511
• LogD (pH = 7.4): 0.12869234
• Log P: 0.13454464
• 摩尔折射率: 68.9563 cm^3
• 极化性: 25.656324 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant