methyl 1-[2-(2H5)phenylethyl]-4-(N-phenylpropanamido)piperidine-4-carboxylate

• ChemBase编号: 163812
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1CC(CCN1CCc1ccccc1)(C(=O)OC)N(C(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
• InChIKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(^2H₅)phenylethyl]-4-(N-phenylpropanamido)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-(^2H₅)phenylethyl]-4-(N-phenylpropanamido)piperidine-4-carboxylate
• 别名: 4-[(1-Oxopropyl)phenylamino]-1-[2-(phenyl-d5)ethyl)]-4-piperidinecarboxylic Acid Methyl Ester; Carfentanyl-d5; R 31833-d5; Carfentanil-d5

登记号

• PubChem SID: 162257947
• PubChem CID: 46780189

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1664388
• LogD (pH = 7.4): 2.9341178
• Log P: 3.6675231
• 摩尔折射率: 114.376 cm^3
• 极化性: 44.72746 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 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: Yellow Oil

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - C183482

A labelled Fentanyl analogue as opioid receptor agonist.Controlled Substance.

参考文献

• Gear, et al.: Neuroscience, 66, 5 (1995)
• Boronat, et al.: Br. J. Pharmacol., 125, 175 ( 1998), Ozdogan., et al.: Eur. J. Pharmacol., 460, 127 (1995)