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

• ChemBase编号: 166368
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1cccc(c1)OCC(CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C)O
• Canonical SMILES: OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-18-7-6-8-19(2)23(18)24-22(28)16-26-13-11-25(12-14-26)15-20(27)17-29-21-9-4-3-5-10-21/h3-10,20,27H,11-17H2,1-2H3,(H,24,28)
• InChIKey: NISYIGQLESDPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetamide
• 别名: N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-phenoxypropyl)-1-piperazineacetamide; Desmethoxy Ranolazine

登记号

• CAS号: 755711-09-2
• PubChem SID: 162260501
• PubChem CID: 13560751

理论计算性质

• Acid pKa: 13.600091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2396333
• LogD (pH = 7.4): 2.7575572
• Log P: 2.9901316
• 摩尔折射率: 116.9972 cm^3
• 极化性: 44.846348 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D290640

Desmethoxy Ranolazine is the desmethoxy analogue of the anti-ischemic agent, Ranolazine (R122500).