2-[(4-hydroxypiperidin-1-yl)methyl]benzonitrile

• ChemBase ID: 263101
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(Cc2c(C#N)cccc2)CCC(CC1)O
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)O
• InChI: InChI=1S/C13H16N2O/c14-9-11-3-1-2-4-12(11)10-15-7-5-13(16)6-8-15/h1-4,13,16H,5-8,10H2
• InChIKey: COPODFLYJNEAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxypiperidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(4-hydroxypiperidin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(4-hydroxypiperidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD06656914
• PubChem SID: 164319011
• PubChem CID: 24690627

CALCULATED PROPERTIES

• Acid pKa: 15.179255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76207346
• LogD (pH = 7.4): 0.81003314
• Log P: 1.0887984
• Molar Refractivity: 64.0466 cm^3
• Polarizability: 24.623615 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.655

Product Information

• Purity: 95%