2-amino-6-(4-hydroxyphenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 494648
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(nc(c(c1C1CCN(CC1)CCOC)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: COCCN1CCC(CC1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)O
• InChI: InChI=1S/C21H26N4O2/c1-14-19(15-7-9-25(10-8-15)11-12-27-2)18(13-22)21(23)24-20(14)16-3-5-17(26)6-4-16/h3-6,15,26H,7-12H2,1-2H3,(H2,23,24)
• InChIKey: TUNNZNQULFCCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.133146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19105065
• LogD (pH = 7.4): 1.9388789
• Log P: 2.663198
• 摩尔折射率: 108.1821 cm^3
• 极化性: 41.869267 Å^3
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.73
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5