2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 94507
• 分子式: C20H22F3N3O4S
• 平均质量: 457.4665896
• 单一同位素质量: 457.12831186
• SMILES: s1c(c(c2ccc(cc2)C(F)(F)F)nc1N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)c1sc(c(n1)c1ccc(cc1)C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C20H22F3N3O4S/c1-19(2,3)30-18(29)26-10-8-25(9-11-26)17-24-14(15(31-17)16(27)28)12-4-6-13(7-5-12)20(21,22)23/h4-7H,8-11H2,1-3H3,(H,27,28)
• InChIKey: WYVSCLHSOYYNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• 别名: 2-(Piperazin-1-yl-N-BOC protected)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD08458042
• PubChem SID: 162081161
• PubChem CID: 26985181

理论计算性质

• Acid pKa: 4.031733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3932867
• LogD (pH = 7.4): 1.7318276
• Log P: 4.872544
• 摩尔折射率: 108.697 cm^3
• 极化性: 41.486946 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true