ethyl 4-(3-fluorophenyl)-2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 94504
• 分子式: C16H18FN3O2S
• 平均质量: 335.3964232
• 单一同位素质量: 335.11037605
• SMILES: s1c(nc(c1C(=O)OCC)c1cccc(c1)F)N1CCNCC1
• Canonical SMILES: CCOC(=O)c1sc(nc1c1cccc(c1)F)N1CCNCC1
• InChI: InChI=1S/C16H18FN3O2S/c1-2-22-15(21)14-13(11-4-3-5-12(17)10-11)19-16(23-14)20-8-6-18-7-9-20/h3-5,10,18H,2,6-9H2,1H3
• InChIKey: LFTBELSKZHZNLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08458040
• PubChem SID: 162081158
• PubChem CID: 26985175

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6718952
• LogD (pH = 7.4): 2.3007526
• Log P: 3.556906
• 摩尔折射率: 87.4623 cm^3
• 极化性: 34.31447 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true