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

• ChemBase编号: 376976
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1(c(nc(cc1c1cnccc1)c1ccc(N2CCCCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H21N5/c23-14-20-19(17-5-4-10-25-15-17)13-21(26-22(20)24)16-6-8-18(9-7-16)27-11-2-1-3-12-27/h4-10,13,15H,1-3,11-12H2,(H2,24,26)
• InChIKey: FEYFPIIBHYXPDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.256077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6730466
• LogD (pH = 7.4): 3.796527
• Log P: 3.7982397
• 摩尔折射率: 108.9507 cm^3
• 极化性: 43.126873 Å^3
• 极化表面积: 78.83 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.55
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3