methyl 1-(3-methoxy-3-oxopropyl)-4-{N-[(1,2,3,4,5,6-13C6)phenyl]propanamido}piperidine-4-carboxylate hydrochloride

• ChemBase编号: 177391
• 分子式: C20H29ClN2O5
• 平均质量: 418.86358903
• 单一同位素质量: 418.19662875
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)N(C1(CCN(CC1)CCC(=O)OC)C(=O)OC)C(=O)CC.Cl
• Canonical SMILES: COC(=O)C1(CCN(CC1)CCC(=O)OC)N([13c]1[13cH][13cH][13cH][13cH][13cH]1)C(=O)CC.Cl
• InChI: InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H/i5+1,6+1,7+1,8+1,9+1,16+1
• InChIKey: WFBMIPUMYUHANP-ALVDMSPLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methoxy-3-oxopropyl)-4-{N-[(1,2,3,4,5,6-^1^3C₆)phenyl]propanamido}piperidine-4-carboxylate hydrochloride
• IUPAC传统名: methyl 1-(3-methoxy-3-oxopropyl)-4-{N-[(1,2,3,4,5,6-^1^3C₆)phenyl]propanamido}piperidine-4-carboxylate hydrochloride
• 别名: 4-(Methoxycarbonyl)-4-[(1-oxopropyl)phenyl-13C6-amino]-1-piperidinepropanoic Acid Methyl Ester Hydrochloride; Remifentanyl-13C6 Hydrochloride; Ultiva-13C6; GI 87084B-13C6; Remifentanil-13C6 Hydrochloride

登记号

• CAS号: 1189679-87-5
• PubChem SID: 164233301
• PubChem CID: 45040349

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48355016
• LogD (pH = 7.4): 1.1568937
• Log P: 1.5152788
• 摩尔折射率: 100.5615 cm^3
• 极化性: 39.659138 Å^3
• 极化表面积: 76.15 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: Dimethyl Sulfoxide; Methanol
• 外观: Off-White Solid
• 熔点: 205-207°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - R143502

Synthetic mu-opioid agonist. This is a controlled substance (opiate).

参考文献

• James, M.K., et al.: J. Pharmacol. Exp. Ther., 259, 712 (1991)
• Hoffman, W.E., et al.: Anesthesiology, 79, 107 (1991)
• Selinger, K., et al.: J. Pharm. Biomed. Anal., 12, 243 (1991)
• Richardson, T.D., et al.: Expert Opin. Drug Saf., 4, 643 (1991)