ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 22520
• 分子式: C12H15F3N2O2S
• 平均质量: 308.3199096
• 单一同位素质量: 308.08063339
• SMILES: s1c(nc(c1C(=O)OCC)C(F)(F)F)N1CCCCC1
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C12H15F3N2O2S/c1-2-19-10(18)8-9(12(13,14)15)16-11(20-8)17-6-4-3-5-7-17/h2-7H2,1H3
• InChIKey: XWDSUHQVOIRDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-(piperidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylate; Ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD09750909
• PubChem SID: 160985827
• PubChem CID: 26598045

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0311217
• LogD (pH = 7.4): 4.0311217
• Log P: 4.0311217
• 摩尔折射率: 69.47 cm^3
• 极化性: 25.394985 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

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