ethyl 4-phenyl(2,2,6,6-2H4)piperidine-4-carboxylate hydrochloride

• ChemBase编号: 175677
• 分子式: C14H20ClNO2
• 平均质量: 269.7671
• 单一同位素质量: 269.11825657
• SMILES: C1C(CCNC1)(C(=O)OCC)c1ccccc1.Cl
• Canonical SMILES: CCOC(=O)C1(CCNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12;/h3-7,15H,2,8-11H2,1H3;1H
• InChIKey: BBWMASBANDIFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-phenyl(2,2,6,6-^2H₄)piperidine-4-carboxylate hydrochloride
• IUPAC传统名: ethyl 4-phenyl(2,2,6,6-^2H₄)piperidine-4-carboxylate hydrochloride
• 别名: 4-Phenyl-4-piperidinecarboxylic-d4 Acid Ethyl Ester Hydrochloride; 4-Phenylisonipecotic Acid-d4 Ethyl Ester Hydrochloride; Normeperidine-d4 Hydrochloride

登记号

• PubChem SID: 164231587
• PubChem CID: 71751225

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0700386
• LogD (pH = 7.4): 0.15619652
• Log P: 2.0727525
• 摩尔折射率: 67.189 cm^3
• 极化性: 26.621456 Å^3
• 极化表面积: 38.33 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 - N718502

A labelled metabolite of Meperidine HCl (M223900).

参考文献

• Gilbert, P.E., et al.: J. Pharmacol. Exp. Ther., 192, 538 (1975)
• Leroux., et al.: Gen. Comp. Endocrinol., 46, 13 (1975)
• Anon., et al.: J. Med. Chem., 42, 44380 (1975)