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

• ChemBase编号: 324864
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(nc(cc1C1CCNCC1)c1ccc(N2CCCCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H27N5/c23-15-20-19(16-8-10-25-11-9-16)14-21(26-22(20)24)17-4-6-18(7-5-17)27-12-2-1-3-13-27/h4-7,14,16,25H,1-3,8-13H2,(H2,24,26)
• InChIKey: CZAICEVHBNCOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.60841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16972388
• LogD (pH = 7.4): 0.9787834
• Log P: 3.4737518
• 摩尔折射率: 111.3924 cm^3
• 极化性: 42.93796 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: 3.86
• LOG S: -4.39
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3