2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

• ChemBase编号: 166933
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: OCC(CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C)O
• Canonical SMILES: OCC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)O
• InChI: InChI=1S/C17H27N3O3/c1-13-4-3-5-14(2)17(13)18-16(23)11-20-8-6-19(7-9-20)10-15(22)12-21/h3-5,15,21-22H,6-12H2,1-2H3,(H,18,23)
• InChIKey: LDEJNELBMSFPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• IUPAC传统名: 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• 别名: 4-(2,3-Dihydroxypropyl)-N-(2,6-dimethylphenyl)-1-piperazineacetamide; RS 88640; CVT-2512; O-Desaryl Ranolazine

登记号

• CAS号: 172430-46-5
• PubChem SID: 162261066
• PubChem CID: 46781239

理论计算性质

• Acid pKa: 13.571318
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.160946
• LogD (pH = 7.4): 0.39353433
• Log P: 0.65598005
• 摩尔折射率: 92.7373 cm^3
• 极化性: 35.195366 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Tan Solid
• 熔点: 136-138°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D422050

A metabolite of Ranolazine.

参考文献

• Chaitman, B.R., et al.: J. Am. Coll. Cardial., 43, 1375 (2004)
• McCormack, J.G., et al.: Gen. Pharmacol., 30, 639 (2004)
• Schofield, J.A.H., et al.: Expert Opin. Invest. Drugs, 11, 117 (2004)