1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 22091
• 分子式: C12H13F3N2O2
• 平均质量: 274.2390296
• 单一同位素质量: 274.09291233
• SMILES: c1(cnc(cc1)N1CCCC(C1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-3-4-10(16-6-9)17-5-1-2-8(7-17)11(18)19/h3-4,6,8H,1-2,5,7H2,(H,18,19)
• InChIKey: RZGUAQHPDVTBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• 别名: (RS)-1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid; 1-[5-(Trifluoromethyl)pyridin-2-yl]piperidin-3-carboxylic acid

登记号

• MDL号: MFCD02091544
• PubChem SID: 160985398
• PubChem CID: 5154402

理论计算性质

• Acid pKa: 3.9536834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97981846
• LogD (pH = 7.4): -0.5238977
• Log P: 1.2074481
• 摩尔折射率: 62.8448 cm^3
• 极化性: 22.706047 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99-101°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

详细说明

Apollo Scientific Ltd - PC7337

Mixture or R and S isomers