N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-4-[(2H3)methoxymethyl]piperidin-4-yl}-N-phenylpropanamide hydrochloride

• ChemBase编号: 159648
• 分子式: C21H33ClN6O3
• 平均质量: 452.97812
• 单一同位素质量: 452.23026663
• SMILES: C1CC(CCN1CCn1c(=O)n(nn1)CC)(COC)N(C(=O)CC)c1ccccc1.Cl
• Canonical SMILES: COCC1(CCN(CC1)CCn1nnn(c1=O)CC)N(c1ccccc1)C(=O)CC.Cl
• InChI: InChI=1S/C21H32N6O3.ClH/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;/h6-10H,4-5,11-17H2,1-3H3;1H
• InChIKey: AQORHZJDCHLLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-4-[(^2H₃)methoxymethyl]piperidin-4-yl}-N-phenylpropanamide hydrochloride
• IUPAC传统名: N-{1-[2-(4-ethyl-5-oxo-1,2,3,4-tetrazol-1-yl)ethyl]-4-[(^2H₃)methoxymethyl]piperidin-4-yl}-N-phenylpropanamide hydrochloride
• 别名: N-[1-[2-(4-Ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-(methoxy-d3)methyl-4-piperidinyl]-N-phenyl-propanamide Hydrochloride; Alfentanyl-d3 Hydrochloride; Rapifen-d3; R 39209-d3; Alfentanil-d3 Hydrochloride

登记号

• PubChem SID: 162253783
• PubChem CID: 46780107

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8123757
• LogD (pH = 7.4): 2.4512272
• Log P: 2.8073738
• 摩尔折射率: 118.592 cm^3
• 极化性: 43.97878 Å^3
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 64-67°C

安全信息

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

详细说明

Toronto Research Chemicals - A525802

A labelled opioid analgesic receptor agonist for pain treatment. Tetrazole derivative of Fentanyl. Analgesic (narcotic).Controlled substance (opiate).

参考文献

• Houston, J., et al.: Biochem. Pharmacol., 47, 1469 (1994)
• Bjorkman, S., et al.: J. Pharm. Pharmacol., 54, 1237 (1994)
• Ito, K., et al.: Pharmacol. Res., 21, 785 (1994)
• De Buck, S., et al.: Drug Metab. Dispos., 35, 649 (1994)