ethyl (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetate hydrochloride

• ChemBase编号: 168746
• 分子式: C15H22ClNO2
• 平均质量: 283.79368
• 单一同位素质量: 283.13390663
• SMILES: C1CC[C@H](NC1)[C@@H](C(=O)OCC)c1ccccc1.Cl
• Canonical SMILES: CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13;/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3;1H/t13-,14-;/m0./s1
• InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetate hydrochloride
• IUPAC传统名: ethyl (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetate hydrochloride
• 别名: (αS,2S)-α-Phenyl-2-piperidineacetic Acid Ethyl Ester Hydrochloride; L-threo-Ethylphenidate Hydrochloride; (αR,2R)-rel-α-Phenyl-2-piperidineacetic Acid Ethyl Ester Hydrochloride; rac-threo-Ethylphenidate Hydrochloride

登记号

• CAS号: 851764-85-7; 214149-46-9
• PubChem SID: 162262878
• PubChem CID: 11358065

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4690254
• LogD (pH = 7.4): 0.9261061
• Log P: 2.611743
• 摩尔折射率: 71.4768 cm^3
• 极化性: 28.465498 Å^3
• 极化表面积: 38.33 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 - E925630

The threo isomer of Ethylphenidate, a metabolite of Methylphenidate (M325680). threo-Ethylphenidate is formed by metabolic transesterification of Methylphenidate and ethanol.

Toronto Research Chemicals - E925636

The L-threo isomer of Ethylphenidate, a metabolite of Methylphenidate (M325680). L-threo-Ethylphenidate is formed by metabolic transesterification of Methylphenidate and ethanol.

参考文献

• Froimowitz, M. et al.: Struct. Chem., 9, 295 (1998)
• Froimowitz, M. et al.: Struct. Chem., 9, 295 (1998)
• Patrick, K. et al.: J. Med. Chem., 48, 2876 (1998)