2-(piperidin-1-yl)-2-(pyridin-2-yl)acetonitrile

• ChemBase ID: 33636
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: C(N1CCCCC1)(C#N)c1ncccc1
• Canonical SMILES: N#CC(c1ccccn1)N1CCCCC1
• InChI: InChI=1S/C12H15N3/c13-10-12(11-6-2-3-7-14-11)15-8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2
• InChIKey: XTQISXHFCNVLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-2-(pyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(piperidin-1-yl)-2-(pyridin-2-yl)acetonitrile
• Synonyms: Piperidin-1-yl(pyridin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD10005054
• PubChem SID: 160996943
• PubChem CID: 21540387

CALCULATED PROPERTIES

• Acid pKa: 12.944288
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6536695
• LogD (pH = 7.4): 1.6807177
• Log P: 1.6810751
• Molar Refractivity: 59.023 cm^3
• Polarizability: 22.957764 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false