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

• ChemBase编号: 101181
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: n1c(sc(c1C)C=O)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=Cc1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3S/c1-10-12(9-18)21-13(16-10)11-5-7-17(8-6-11)14(19)20-15(2,3)4/h9,11H,5-8H2,1-4H3
• InChIKey: WNLBLKQMNXRZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
• 别名: tert-butyl 4-(5-formyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate; 1-Boc-4-(5-Formyl-4-methylthiazol-2-yl)piperidine

登记号

• CAS号: 850374-97-9
• MDL号: MFCD07368515
• PubChem SID: 162087040
• PubChem CID: 4961277

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1181757
• LogD (pH = 7.4): 2.118186
• Log P: 2.1181862
• 摩尔折射率: 82.0934 cm^3
• 极化性: 31.420576 Å^3
• 极化表面积: 59.5 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%; 95+%