2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 22521
• 分子式: C10H11F3N2O2S
• 平均质量: 280.2667496
• 单一同位素质量: 280.04933326
• SMILES: s1c(nc(c1C(=O)O)C(F)(F)F)N1CCCCC1
• Canonical SMILES: OC(=O)c1sc(nc1C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C10H11F3N2O2S/c11-10(12,13)7-6(8(16)17)18-9(14-7)15-4-2-1-3-5-15/h1-5H2,(H,16,17)
• InChIKey: GETINQADFJCORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• 别名: 2-(Piperidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD09743735
• PubChem SID: 160985828
• PubChem CID: 26986041

理论计算性质

• Acid pKa: 3.9179506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7400136
• LogD (pH = 7.4): 0.124190636
• Log P: 3.3284197
• 摩尔折射率: 59.9523 cm^3
• 极化性: 21.603294 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false