ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenyl(2,2,6,6-2H4)piperidine-4-carboxylate hydrochloride

• ChemBase编号: 169512
• 分子式: C21H32ClNO4
• 平均质量: 397.93608
• 单一同位素质量: 397.20198619
• SMILES: C1C(CCN(C1)CCOCC1CCCO1)(C(=O)OCC)c1ccccc1.Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCOCC1CCCO1)c1ccccc1.Cl
• InChI: InChI=1S/C21H31NO4.ClH/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19;/h3-5,7-8,19H,2,6,9-17H2,1H3;1H
• InChIKey: RNKWGTCIHDAZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenyl(2,2,6,6-^2H₄)piperidine-4-carboxylate hydrochloride
• IUPAC传统名: ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenyl(2,2,6,6-^2H₄)piperidine-4-carboxylate hydrochloride
• 别名: 4-Phenyl-1-[2-[(tetrahydro-2-furanyl)methoxy]ethyl]-4-(piperidine-d4)carboxylic Acid Ethyl Ester Hydrochloride; 4-Phenyl-1-[2-[(tetrahydrofurfuryl)oxy]ethyl]isonipecotic-d4 Acid Ethyl Ester Hydrochloride; Furethidine-d4 Hydrochloride

登记号

• PubChem SID: 162263644
• PubChem CID: 71317012

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38171428
• LogD (pH = 7.4): 2.1432543
• Log P: 2.8274138
• 摩尔折射率: 101.7819 cm^3
• 极化性: 40.16694 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F864132

Labelled Furethidine (F864130). Controlled substance (opiate).The drug has an addiction-forming or addiction-sustaining liability similar to Morphine.

参考文献

• Bayer, I., et al.: Acta Pharmaceutica Hungarica, 28, 216 (1958)