1-methyl-4-(2H5)phenylpiperidin-4-ol

• ChemBase编号: 173814
• 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-(^2H₅)phenylpiperidin-4-ol
• IUPAC传统名: 1-methyl-4-(^2H₅)phenylpiperidin-4-ol
• 别名: 4-(Phenyl-d5)-1-methyl-4-piperidinol; IK 4-d5; 1-Methyl-4-phenyl-4-piperidinol-d5

登记号

• PubChem SID: 164229724
• PubChem CID: 12218281

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: 22.82957 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

详细说明

Toronto Research Chemicals - M312867

A labelled 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)