4,6-dimethyl-2-(piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 84189
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c(c(c(cc1C)C)C#N)N1CCCCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCCC1)C
• InChI: InChI=1S/C13H17N3/c1-10-8-11(2)15-13(12(10)9-14)16-6-4-3-5-7-16/h8H,3-7H2,1-2H3
• InChIKey: OLHKLHAYGDRNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-(piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-piperidinonicotinonitrile

Database IDs

• MDL Number: MFCD00124686
• PubChem SID: 162071305
• PubChem CID: 2781617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.763187
• LogD (pH = 7.4): 2.8087153
• Log P: 2.8093286
• Molar Refractivity: 66.1395 cm^3
• Polarizability: 24.409878 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true