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

• ChemBase编号: 174169
• 分子式: C14H20ClNO2
• 平均质量: 269.7671
• 单一同位素质量: 269.11825657
• SMILES: C1CCC(NC1)C(C(=O)OC)c1ccccc1.Cl
• Canonical SMILES: COC(=O)C(c1ccccc1)C1CCCCN1.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
• InChIKey: JUMYIBMBTDDLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-phenyl-2-[(2,3,3,4,4,5,5,6,6-^2H₉)piperidin-2-yl](^2H)acetate hydrochloride
• IUPAC传统名: methyl 2-phenyl-2-[(2,3,3,4,4,5,5,6,6-^2H₉)piperidin-2-yl](^2H)acetate hydrochloride
• 别名: Concerta-d10; Medikinet-d10; Meridil-d10; Metadate CD-d10; NSC 169868-d10; Ritalin-d10 Hydrochloride; Ritalin SR-d10; Methylphenidate-d10 (Major) Hydrochloride; α-Phenyl-2-piperidineacetic Acid-d10 Methyl Ester Hydrochloride; Methyl Phenidylacetate-d10 Hydrochloride; Methylphenidan-d10 Hydrochloride; Ciba 4311b-d10; Centedrin-d10; Centedrine-d10

登记号

• PubChem SID: 164230079
• PubChem CID: 71750543

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: White to Off-White Solid
• 熔点: 225-227°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M325882

Controlled substance (stimulant). CNS stimulant. Four isomers of Methylphenidate are known to exist. One pair of threo isomers and one pair of erythro are distinguished, from which only d-threo-Methylphenidate exhibits the pharmacologically usually desire

参考文献

• Greenblatt, E.N., et al.: J. Pharmacol. Exp. Ther., 131, 115 (1961)
• Padmanabhan, G.R., Anal. Profiles Drug Subs., 10, 473 (1961)
• Srinivas, N.R., et al.: Pharm. Res., 10, 14 (1961)