N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenylpropanamide hydrochloride

• ChemBase编号: 175688
• 分子式: C15H23ClN2O
• 平均质量: 282.80892
• 单一同位素质量: 282.14989105
• SMILES: Cl.[C@H]1([C@@H](CCNC1)N(C(=O)CC)c1ccccc1)C
• Canonical SMILES: CCC(=O)N([C@@H]1CCNC[C@@H]1C)c1ccccc1.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-10-16-11-12(14)2;/h4-8,12,14,16H,3,9-11H2,1-2H3;1H/t12-,14+;/m0./s1
• InChIKey: NGCSJOMTORYNCC-DSHXVJGRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenylpropanamide hydrochloride
• IUPAC传统名: N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenylpropanamide hydrochloride
• 别名: cis-N-(3-Methyl-4-piperidinyl)-N-phenylpropanamide Hydrochloride Salt; Normethyl Fentanyl Hydrochloride Salt

登记号

• CAS号: 1217684-08-6
• PubChem SID: 164231598
• PubChem CID: 71751234

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.327021
• LogD (pH = 7.4): -0.7365478
• Log P: 1.8986398
• 摩尔折射率: 73.2366 cm^3
• 极化性: 28.906965 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chlorform; Methanol
• 外观: White Solid
• 熔点: 173-176°C

安全信息

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

详细说明

Toronto Research Chemicals - N734801

It is a novel, highly potent and selective agonist for opiate μ-receptors.

参考文献

• Cotton, R., et al.: Eur. J. Pharmacol., 97, 331 (1984)
• Portoghese, P.S., et al.: J. Med. Chem., 31, 836 (1984)
• Brandt, W., et al.: Drug Des. Discovery, 10, 257 (1984)