2-amino-4-(3,4-dihydroxyphenyl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 344538
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(c(cc(nc1N)c1ccc(N2CCCCC2)cc1)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C23H22N4O2/c24-14-19-18(16-6-9-21(28)22(29)12-16)13-20(26-23(19)25)15-4-7-17(8-5-15)27-10-2-1-3-11-27/h4-9,12-13,28-29H,1-3,10-11H2,(H2,25,26)
• InChIKey: HHCOGMWZONRYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-piperidin-1-ylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.360287
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.3248878
• LogD (pH = 7.4): 4.3627954
• Log P: 4.4087815
• 摩尔折射率: 115.0694 cm^3
• 极化性: 45.170036 Å^3
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.0
• LOG S: -5.12
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 3