3-hydroxy-N-(2H5)phenyl-N-(piperidin-4-yl)propanamide

• ChemBase编号: 171007
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C1CNCCC1N(c1ccccc1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N(c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C14H20N2O2/c17-11-8-14(18)16(12-4-2-1-3-5-12)13-6-9-15-10-7-13/h1-5,13,15,17H,6-11H2
• InChIKey: ODJQWAPHOXFBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(^2H₅)phenyl-N-(piperidin-4-yl)propanamide
• IUPAC传统名: 3-hydroxy-N-(^2H₅)phenyl-N-(piperidin-4-yl)propanamide
• 别名: 3-Hydroxy-N-(phenyl-d5)-N-4-piperidinylpropanamide; ω-Hydroxy Norfentanyl-d5

登记号

• PubChem SID: 164226917
• PubChem CID: 71749221

理论计算性质

• Acid pKa: 15.767782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0815613
• LogD (pH = 7.4): -2.3957691
• Log P: 0.13854513
• 摩尔折射率: 70.5949 cm^3
• 极化性: 27.69539 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Light Tan Solid
• 熔点: 137-140°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H948807

A labelled metabolite of Fentanyl (F275000). Controlled substance.

参考文献

• de Waziers, I., et al.: J. Pharmacol. Exp. Ther., 253, 387 (1990)
• Vickers, A., et al.: Drug Metab. Dispos., 20, 802 (1990)
• Paine, M., et al.: Clin. Pharmacol. Ther., 60, 14 (1990)