N-(1-benzylpiperidin-4-yl)-N-phenyl(3,3,3-2H3)propanamide

• ChemBase编号: 161544
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)CC)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3
• InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-N-phenyl(3,3,3-^2H₃)propanamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-N-phenyl(3,3,3-^2H₃)propanamide
• 别名: N-Phenyl-N-[1-(phenylmethyl)-4-piperidinyl]-propanamide-d3; N-(1-Benzyl-4-piperidyl)propionanilide-d3; 1-Benzyl-4-(N-phenylpropionamido-d3)piperidine; NSC 73402-d3; R 4129-d3; Benzyl Fentanyl-d3

登记号

• PubChem SID: 162255679
• PubChem CID: 46780730

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6696357
• LogD (pH = 7.4): 2.4244776
• Log P: 3.5268373
• 摩尔折射率: 98.7275 cm^3
• 极化性: 38.53096 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B276582

A Labelled Fentanyl analog. An opiate receptor.

参考文献

• Mather, L., et al.: Clin. Pharmacokinet., 8, 422 (1983)
• Muijsers, R., et al.: Drugs, 61, 2289 (1983)
• Day, J., et al.: J. Anal. Toxicol., 27, 513 (1983)
• Huynh, N., et al.: J. Pharm. Biomed. Anal., 37, 1095 (1983)