1-methyl-4-phenylpiperidin-4-ol

• ChemBase编号: 173813
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: C1CC(CCN1C)(c1ccccc1)O
• Canonical SMILES: CN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C12H17NO/c1-13-9-7-12(14,8-10-13)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3
• InChIKey: JVMCZMQYJIRKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-methyl-4-phenylpiperidin-4-ol
• 别名: 1-methyl-4-phenylpiperidin-4-ol; 4-Phenyl-1-methyl-4-piperidinol; IK 4; 1-Methyl-4-phenyl-4-piperidinol; 1-METHYL-4-PHENYL-PIPERIDIN-4-OL

登记号

• CAS号: 4972-68-3
• MDL号: MFCD00464382
• PubChem SID: 164229723
• PubChem CID: 78670

理论计算性质

• Acid pKa: 13.999203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.748746
• LogD (pH = 7.4): -0.004221311
• Log P: 1.1564709
• 摩尔折射率: 58.2146 cm^3
• 极化性: 22.806229 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 109-112°C; 111 - 113°C
• 疏水性(logP): 1.152

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%; 98%

详细说明

Toronto Research Chemicals - M312865

An intermediate of Meperidine (Pethidine) (M223900).

参考文献

• Langston, W., et al.: Science, 219, 979 (1983)
• Suzuki, S., et al.: Chem. Pharm. Bull., 34, 1340 (1983)
• Kronstand, R., et al.: J. Anal. Toxicol., 20, 512 (1983)