2-(6-oxopiperidin-2-yl)-2-phenylacetic acid

• ChemBase编号: 177566
• 分子式: C13H15NO3
• 平均质量: 233.2631
• 单一同位素质量: 233.10519335
• SMILES: C1(=O)CCCC(N1)C(c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)C1CCCC(=O)N1
• InChI: InChI=1S/C13H15NO3/c15-11-8-4-7-10(14-11)12(13(16)17)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,14,15)(H,16,17)
• InChIKey: YMVXGJVBWQZTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-oxopiperidin-2-yl)-2-phenylacetic acid
• IUPAC传统名: (6-oxopiperidin-2-yl)(phenyl)acetic acid
• 别名: (R*,R*)-6-Oxo-α-phenyl-2-piperidineacetic Acid; (R*,R*)-(+/-)-6-Oxo-α-phenyl-2-piperidineacetic Acid; DL-threo-Ritalinic Acid Lactam(Mixture of Diastereomers)

登记号

• CAS号: 54593-31-6
• PubChem SID: 164233476
• PubChem CID: 69518957

理论计算性质

• Acid pKa: 4.3359494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12553598
• LogD (pH = 7.4): -1.6200204
• Log P: 1.3165127
• 摩尔折射率: 61.9826 cm^3
• 极化性: 24.223932 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R533115

A metabolite of Ritalinic Acid (R533100).

参考文献

• Faraj, B.A., et al.: J. Pharmacol. Exp. Therap., 191, 535 (1974)