3-hydroxy-2,3-dimethylbutan-2-yl hydrogen [2-(piperazin-1-yl)-1,3-thiazol-4-yl]boronate

• ChemBase编号: 180507
• 分子式: C13H24BN3O3S
• 平均质量: 313.22396
• 单一同位素质量: 313.16314304
• SMILES: s1c(nc(c1)B(OC(C)(C)C(O)(C)C)O)N1CCNCC1
• Canonical SMILES: OB(c1csc(n1)N1CCNCC1)OC(C(O)(C)C)(C)C
• InChI: InChI=1S/C13H24BN3O3S/c1-12(2,18)13(3,4)20-14(19)10-9-21-11(16-10)17-7-5-15-6-8-17/h9,15,18-19H,5-8H2,1-4H3
• InChIKey: JJHRLVNJGLWFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen [2-(piperazin-1-yl)-1,3-thiazol-4-yl]boronate
• IUPAC传统名: 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen 2-(piperazin-1-yl)-1,3-thiazol-4-ylboronate
• 别名: 3-Hydroxy-2,3-dimethylbutan-2-yl hydrogen 2-(piperazin-1-yl)thiazol-4-ylboronate

登记号

• CAS号: 1310383-68-6
• PubChem SID: 164236417
• PubChem CID: 71753083

理论计算性质

• Acid pKa: 7.883978
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7153751
• LogD (pH = 7.4): 0.9429284
• Log P: 1.2678763
• 摩尔折射率: 79.6713 cm^3
• 极化性: 32.40046 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true