tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate

• ChemBase编号: 58172
• 分子式: C18H27NO5S
• 平均质量: 369.47568
• 单一同位素质量: 369.16099397
• SMILES: C1CN(CCC1COS(=O)(=O)c1ccc(cc1)C)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3
• InChIKey: DARTVAOOTJKHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate
• 别名: tert-Butyl 4-({[(4-methylphenyl)sulfonyl]-oxy}methyl)piperidine-1-carboxylate; tert-butyl 4-({[(4-methylbenzene)sulfonyl]oxy}methyl)piperidine-1-carboxylate; N-Boc-4-(4-Toluenesulfonyloxymethyl)piperidine; tert-butyl 4-({[(4-methylphenyl)sulfonyl]oxy}methyl)piperidine-1-carboxylate

登记号

• CAS号: 166815-96-9
• MDL号: MFCD05864740
• PubChem SID: 162062935
• PubChem CID: 10642851

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4330866
• LogD (pH = 7.4): 3.4330866
• Log P: 3.4330866
• 摩尔折射率: 96.1735 cm^3
• 极化性: 38.382744 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 72 - 74°C
• 分配系数: 3.309
• 疏水性(logP): 3.484

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 96%