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

• ChemBase ID: 760268
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: c1(c(nc(cc1c1ccncc1)c1ccc(N2CCCCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccncc1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H21N5/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/h4-11,14H,1-3,12-13H2,(H2,24,26)
• InChIKey: LFVBQNNQIAAKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[4-(piperidin-1-yl)phenyl]-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-[4-(piperidin-1-yl)phenyl]-4-(pyridin-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(4-piperidin-1-ylphenyl)-4,4'-bipyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.29936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6776068
• LogD (pH = 7.4): 3.7965918
• Log P: 3.7982397
• Molar Refractivity: 108.9507 cm^3
• Polarizability: 43.124657 Å^3
• Polar Surface Area: 78.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -5.47
• Polar Surface Area: 78.83 Å^2
• Rotatable Bonds: 3