1-benzyl-3-(hydroxymethyl)piperidin-4-one

• ChemBase ID: 812644
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(=O)CCN(CC1CO)Cc1ccccc1
• Canonical SMILES: OCC1CN(CCC1=O)Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-10-12-9-14(7-6-13(12)16)8-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
• InChIKey: VTYYMGLCWOHJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(hydroxymethyl)piperidin-4-one
• IUPAC Traditional name: 1-benzyl-3-(hydroxymethyl)piperidin-4-one
• Synonyms: 1-BENZYL-3-HYDROXYMETHYL-4-PIPERIDONE

Database IDs

• CAS Number: 214615-87-9

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.052073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.024973175
• LogD (pH = 7.4): 1.0876162
• Log P: 1.159821
• Molar Refractivity: 63.4253 cm^3
• Polarizability: 24.705072 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 98%