3-(piperidin-1-yl)pyridine-2-carbonitrile

• ChemBase ID: 101213
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: N1(c2c(C#N)nccc2)CCCCC1
• Canonical SMILES: N#Cc1ncccc1N1CCCCC1
• InChI: InChI=1S/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
• InChIKey: IUXFRKMLWJPBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(piperidin-1-yl)pyridine-2-carbonitrile
• Synonyms: 3-piperidin-1-ylpyridine-2-carbonitrile

Database IDs

• CAS Number: 780802-33-7
• MDL Number: MFCD08690241
• PubChem SID: 162088208
• PubChem CID: 23016570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9558866
• LogD (pH = 7.4): 1.9559294
• Log P: 1.9559299
• Molar Refractivity: 55.8213 cm^3
• Polarizability: 20.884632 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%