3-(piperidin-4-yloxy)benzonitrile

• ChemBase ID: 270778
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N#Cc1cc(OC2CCNCC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OC1CCNCC1
• InChI: InChI=1S/C12H14N2O/c13-9-10-2-1-3-12(8-10)15-11-4-6-14-7-5-11/h1-3,8,11,14H,4-7H2
• InChIKey: ZVXXHZKEDUZNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yloxy)benzonitrile
• IUPAC Traditional name: 3-(piperidin-4-yloxy)benzonitrile
• Synonyms: 3-(piperidin-4-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD08061088
• PubChem SID: 164326688
• PubChem CID: 22030993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8919698
• LogD (pH = 7.4): -1.0476512
• Log P: 1.315429
• Molar Refractivity: 58.3992 cm^3
• Polarizability: 22.840996 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%