tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate

• ChemBase编号: 238017
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C(=O)(N1CCC(c2c(CO)cccc2)(CC1)O)OC(C)(C)C
• Canonical SMILES: OCc1ccccc1C1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-10-8-17(21,9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19,21H,8-12H2,1-3H3
• InChIKey: NEVFEDFYOIPSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
• 别名: tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate

登记号

• MDL号: MFCD22375324
• PubChem SID: 164293927
• PubChem CID: 71756063

理论计算性质

• 摩尔折射率: 84.7309 cm^3
• 极化性: 32.99534 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.889895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2892662
• LogD (pH = 7.4): 1.2892661
• Log P: 1.2892662

分子性质

理化性质

• 熔点: 106 - 108°C
• 疏水性(logP): 1.551

产品相关信息

• 纯度: 95%