tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate

• ChemBase编号: 243936
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)(Cc1ccncc1)O
• Canonical SMILES: O=C(N1CC(C1)(O)Cc1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-13(2,3)19-12(17)16-9-14(18,10-16)8-11-4-6-15-7-5-11/h4-7,18H,8-10H2,1-3H3
• InChIKey: SMYNWZDHNQCITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate
• 别名: tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate

登记号

• MDL号: MFCD20864850
• PubChem SID: 164299846
• PubChem CID: 65919828

理论计算性质

• Acid pKa: 14.043617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89193195
• LogD (pH = 7.4): 1.0059586
• Log P: 1.0076853
• 摩尔折射率: 70.7823 cm^3
• 极化性: 27.811487 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

• 疏水性(logP): 1.904

产品相关信息

• 纯度: 95%