ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl(2,2,6,6-2H4)piperidine-4-carboxylate

• ChemBase编号: 160705
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1C(CCN(C1)CCc1ccc(cc1)N)(C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCc1ccc(cc1)N)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
• InChIKey: LKYQLAWMNBFNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl(2,2,6,6-^2H₄)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl(2,2,6,6-^2H₄)piperidine-4-carboxylate
• 别名: 1-[2-(4-Aminophenyl)ethyl]-4-phenyl-4-(piperidinec-d4)arboxylic Acid Ethyl Ester; 1-(p-Aminophenethyl)-4-phenylisonipecotic Acid-d4 Ethyl Ester; 1-(p-Aminophenethyl)-4-phenyl(piperidine-d4)-4-carboxylic Acid Ethyl Ester; Adopol-d4; Alidine-d4; Apidol-d4; Ethyl 1-(4-Aminophenethyl)-4-phenylisonipecotate-d4; Leritin-d4; Leritine-d4; Nipecotan-d4; Anileridine-d4

登记号

• PubChem SID: 162254840
• PubChem CID: 71313440

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47604656
• LogD (pH = 7.4): 2.1516032
• Log P: 3.6400087
• 摩尔折射率: 106.5517 cm^3
• 极化性: 40.977856 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A660752

A labelled synthetic analgesic drug. 4-phenylpiperidine derivative that is an analog of Meperidine (M223900) with increased analgesic activity.

参考文献

• Freeman, D.S. et al.: J. Pharamcol. Exp. Therap., 203, 203 (1977)
• Abbit, F.V.: Phamacol. Biochem. Behav., 24, 1247 (1977)