2-(piperidin-1-yl)propanenitrile

• ChemBase ID: 112639
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: CC(C#N)N1CCCCC1
• Canonical SMILES: CC(N1CCCCC1)C#N
• InChI: InChI=1S/C8H14N2/c1-8(7-9)10-5-3-2-4-6-10/h8H,2-6H2,1H3
• InChIKey: PRPJCKZJCBWSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)propanenitrile
• IUPAC Traditional name: 2-(piperidin-1-yl)propanenitrile
• Synonyms: α-PIPERIDINOPROPIONITRILE

Database IDs

• PubChem SID: 162106836
• PubChem CID: 12957465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41794977
• LogD (pH = 7.4): 1.122115
• Log P: 1.145232
• Molar Refractivity: 41.6879 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225090

MP Biomedicals Rare Chemical collection