methyl (2S)-2-phenyl-2-[(2S)-(2,3,3,4,4,5,5,6,6-2H9)piperidin-2-yl](2H)acetate hydrochloride

• ChemBase编号: 174112
• 分子式: C14H20ClNO2
• 平均质量: 269.7671
• 单一同位素质量: 269.11825657
• SMILES: C1CC[C@H](NC1)[C@@H](C(=O)OC)c1ccccc1.Cl
• Canonical SMILES: COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H/t12-,13-;/m0./s1
• InChIKey: JUMYIBMBTDDLNG-QNTKWALQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-phenyl-2-[(2S)-(2,3,3,4,4,5,5,6,6-^2H₉)piperidin-2-yl](^2H)acetate hydrochloride
• IUPAC传统名: methyl (2S)-2-phenyl-2-[(2S)-(2,3,3,4,4,5,5,6,6-^2H₉)piperidin-2-yl](^2H)acetate hydrochloride
• 别名: (αR,2R)-rel-α-Phenyl-2-piperidineacetic Acid-d10 Methyl Ester Hydrochloride; (R*,R*)-(+/-)-α-Phenyl-2-piperidineacetic Acid-d10 Methyl Ester Hydrochloride; Methyl threo-α-Phenyl-α-(2-piperidyl-d10)acetate Hydrochloride; dl-threo-Methylphenidate-d10 Hydrochloride; rac-threo-Methylphenidate-d10 Hydrochloride

登记号

• PubChem SID: 164230022
• PubChem CID: 71750521

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8258359
• LogD (pH = 7.4): 0.5692904
• Log P: 2.254935
• 摩尔折射率: 66.7282 cm^3
• 极化性: 26.622828 Å^3
• 极化表面积: 38.33 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: Methanol; Water
• 外观: Off-White Solid
• 熔点: 219-220°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - M325673

Controlled substance. Labelled DL-threo-Methylphenidate. The threo enantomers have shown that the pharmacological activity residues predominantly in the d-threo enantiomer.

参考文献

• Greenblatt, E.N., et al.: J. Pharmacol. Exp. Ther., 131, 115 (1961)
• Padmanabhan, G.R., et al.: Anal. Profiles Drug Subs., 10, 473 (1961)
• Kuczenski, R., et al.: J. Pharmacol. Exp. Ther., 296, 876 (1961)
• Pelham, W.E., et al.: J. Consult. Clin. Psychol.,