tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 101180
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: n1c(scc1CO)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OCc1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-11(8-17)9-20-12/h9-10,17H,4-8H2,1-3H3
• InChIKey: RDZWXODJIWMJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• 别名: tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

登记号

• CAS号: 864068-79-1
• MDL号: MFCD07368657
• PubChem SID: 162089144
• PubChem CID: 7164573

理论计算性质

• Acid pKa: 13.873124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4559575
• LogD (pH = 7.4): 1.4559958
• Log P: 1.4559964
• 摩尔折射率: 77.4275 cm^3
• 极化性: 30.20938 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%