ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate hydrochloride

• ChemBase编号: 170724
• 分子式: C15H22ClNO3
• 平均质量: 299.79308
• 单一同位素质量: 299.12882125
• SMILES: C1C(CCN(C1)C)(C(=O)OCC)c1cccc(c1)O.Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)c1cccc(c1)O.Cl
• InChI: InChI=1S/C15H21NO3.ClH/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;/h4-6,11,17H,3,7-10H2,1-2H3;1H
• InChIKey: VQYMXCQZERHFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate hydrochloride
• IUPAC传统名: hydroxypethidine hydrochloride
• 别名: 4-(3-Hydroxyphenyl)-1-methyl-4-piperidinecarboxylic Acid Ethyl Ester Hydrochloride; 4-(m-Hydroxyphenyl)-1-methylisonipecotic Acid Ethyl Ester Hydrochloride; Bemidone Hydrochloride; 3-Hydroxy Meperidine Hydrochloride

登记号

• CAS号: 5928-59-6
• PubChem SID: 164226634
• PubChem CID: 66651823

理论计算性质

• Acid pKa: 9.431464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36005944
• LogD (pH = 7.4): 1.4046121
• Log P: 1.9648665
• 摩尔折射率: 74.4646 cm^3
• 极化性: 29.064161 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H944780

Meperidine (Pethidine) (M223900) analogue. Analgesic (narcotic). Controlled substance (opiate).

参考文献

• Isbell, H., et al.: J. Pharmacol. Exp. Therap., 97, 182 (1949)