ethyl 4-hydroxy-4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate

• ChemBase编号: 293077
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: O=C(N1CCC(c2ccccc2CCO)(O)CC1)OCC
• Canonical SMILES: OCCc1ccccc1C1(O)CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C16H23NO4/c1-2-21-15(19)17-10-8-16(20,9-11-17)14-6-4-3-5-13(14)7-12-18/h3-6,18,20H,2,7-12H2,1H3
• InChIKey: SRDFYDCDZHTOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
• 别名: Ethyl 4-hydroxy-4-(2-(2-hydroxyethyl)phenyl)piperidine-1-carboxylate

登记号

• CAS号: 173943-92-5
• PubChem SID: 180678608
• PubChem CID: 10851269

理论计算性质

• Acid pKa: 13.983006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88077575
• LogD (pH = 7.4): 0.88077563
• Log P: 0.88077575
• 摩尔折射率: 80.4289 cm^3
• 极化性: 31.08722 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%