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

• ChemBase编号: 778065
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(nc(cc1C1CNCCC1)c1ccc(N2CCCCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCCNC1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H27N5/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/h6-9,13,17,25H,1-5,10-12,15H2,(H2,24,26)
• InChIKey: VKMNVXJMWQTVEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.582575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25878647
• LogD (pH = 7.4): 1.1626127
• Log P: 3.5517054
• 摩尔折射率: 111.3154 cm^3
• 极化性: 42.937477 Å^3
• 极化表面积: 77.97 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: 2
• Log P: 4.02
• LOG S: -4.53
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3