2-amino-4-(1-cyano-2-phenylethyl)-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile

• ChemBase ID: 249912
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: c1(c(nc(c(c1C(C#N)Cc1ccccc1)C#N)N)N1CCCCC1)C#N
• Canonical SMILES: N#CC(c1c(C#N)c(N)nc(c1C#N)N1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H20N6/c22-12-16(11-15-7-3-1-4-8-15)19-17(13-23)20(25)26-21(18(19)14-24)27-9-5-2-6-10-27/h1,3-4,7-8,16H,2,5-6,9-11H2,(H2,25,26)
• InChIKey: NIVVOMTWOIDRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1-cyano-2-phenylethyl)-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-4-(1-cyano-2-phenylethyl)-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile
• Synonyms: 2-amino-4-(1-cyano-2-phenylethyl)-6-piperidin-1-ylpyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD04622337
• PubChem SID: 164305822
• PubChem CID: 3252519

CALCULATED PROPERTIES

• Acid pKa: 11.323602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.603214
• LogD (pH = 7.4): 3.6031692
• Log P: 3.603221
• Molar Refractivity: 106.7997 cm^3
• Polarizability: 38.809948 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%