4-(piperidin-1-yl)oxane-4-carbonitrile

• ChemBase ID: 288734
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: N#CC1(N2CCCCC2)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)N1CCCCC1
• InChI: InChI=1S/C11H18N2O/c12-10-11(4-8-14-9-5-11)13-6-2-1-3-7-13/h1-9H2
• InChIKey: DXHNUZFXFILEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)oxane-4-carbonitrile
• IUPAC Traditional name: 4-(piperidin-1-yl)oxane-4-carbonitrile
• Synonyms: 4-(Piperidin-1-yl)tetrahydro-2H-pyran-4-carbonitrile

Database IDs

• CAS Number: 112799-19-6
• PubChem SID: 180674265
• PubChem CID: 10774203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33078802
• LogD (pH = 7.4): 0.7069274
• Log P: 0.765801
• Molar Refractivity: 55.7093 cm^3
• Polarizability: 21.59299 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%