2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-methylpyridine-3-carbonitrile

• ChemBase编号: 41913
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(nc(c(c1C)CN1CCN(CC1)c1ccc(cc1)OC)O)O)C#N
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1c(O)nc(c(c1C)C#N)O
• InChI: InChI=1S/C19H22N4O3/c1-13-16(11-20)18(24)21-19(25)17(13)12-22-7-9-23(10-8-22)14-3-5-15(26-2)6-4-14/h3-6H,7-10,12H2,1-2H3,(H2,21,24,25)
• InChIKey: QLAZGSZNTGGSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-methylpyridine-3-carbonitrile
• IUPAC传统名: 2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4-methylpyridine-3-carbonitrile
• 别名: 2,6-Dihydroxy-5-{[4-(4-methoxyphenyl)piperazino]-methyl}-4-methylnicotinonitrile; 2,6-dihydroxy-5-{[4-(4-methoxyphenyl)piperazino]methyl}-4-methylnicotinonitrile

登记号

• MDL号: MFCD03425792
• PubChem SID: 162046676
• PubChem CID: 2764180

理论计算性质

• Acid pKa: 9.192016
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2846001
• LogD (pH = 7.4): 2.8973193
• Log P: 3.0982394
• 摩尔折射率: 100.8072 cm^3
• 极化性: 37.50858 Å^3
• 极化表面积: 92.85 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

• 熔点: 193 - 195 °C; 193-195°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%