3-[(benzyloxy)methyl]piperidine

• ChemBase ID: 115903
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CC(COCc2ccccc2)CCC1
• Canonical SMILES: C1CCC(CN1)COCc1ccccc1
• InChI: InChI=1S/C13H19NO/c1-2-5-12(6-3-1)10-15-11-13-7-4-8-14-9-13/h1-3,5-6,13-14H,4,7-11H2
• InChIKey: QZQDAWTWOLCCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzyloxy)methyl]piperidine
• IUPAC Traditional name: 3-[(benzyloxy)methyl]piperidine
• Synonyms: 3-[(benzyloxy)methyl]piperidine hydrocloride

Database IDs

• MDL Number: MFCD09879188
• PubChem SID: 162100799
• PubChem CID: 18411417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2342937
• LogD (pH = 7.4): -0.7193456
• Log P: 1.9949383
• Molar Refractivity: 62.5007 cm^3
• Polarizability: 24.728235 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.424

Product Information

• Purity: 95%
• Salt Data: HCl