tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 91204
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: n1c(C2CCN(CC2)C(=O)OC(C)(C)C)sc(c1C)CO
• Canonical SMILES: OCc1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-10-12(9-18)21-13(16-10)11-5-7-17(8-6-11)14(19)20-15(2,3)4/h11,18H,5-9H2,1-4H3
• InChIKey: YNLQKGMVENCCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
• 别名: tert-Butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine; 4-[5-(Hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine, N1-BOC protected; tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate

登记号

• CAS号: 857283-66-0
• MDL号: MFCD07368658
• PubChem SID: 162077908
• PubChem CID: 7164575

理论计算性质

• Acid pKa: 14.084538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6382463
• LogD (pH = 7.4): 1.6383328
• Log P: 1.638334
• 摩尔折射率: 82.3253 cm^3
• 极化性: 31.961811 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

理化性质

• 熔点: 150-153°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 95%