tert-butyl N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylcarbamate

• ChemBase编号: 174334
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1cncc(c1)C(CCCN(C)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(N(CCCC(c1cccnc1)O)C)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h5,7,9,11,13,18H,6,8,10H2,1-4H3
• InChIKey: IKOIPSXXUBXHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylcarbamate
• IUPAC传统名: tert-butyl N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylcarbamate
• 别名: 4-(N-Methyl-N-tert-butyloxycarbonyl-amino)-1-(3-pyridyl)-1-butanol; 4-(N-Methyl-N-tert-butyloxycarbonyl-amino)-1-(3-pyridyl)-1-butanol

登记号

• PubChem SID: 164230244
• PubChem CID: 71750609

理论计算性质

• Acid pKa: 14.229045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4867117
• LogD (pH = 7.4): 1.5433183
• Log P: 1.5441028
• 摩尔折射率: 77.6167 cm^3
• 极化性: 30.366499 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Oil