3-(phenoxymethyl)piperidine

• ChemBase ID: 276793
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1CC(COc2ccccc2)CCC1
• Canonical SMILES: C1CCC(CN1)COc1ccccc1
• InChI: InChI=1S/C12H17NO/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-3,6-7,11,13H,4-5,8-10H2
• InChIKey: VLXUUHNIFYPKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)piperidine
• IUPAC Traditional name: 3-(phenoxymethyl)piperidine
• Synonyms: 3-(phenoxymethyl)piperidine

Database IDs

• MDL Number: MFCD08688464
• PubChem SID: 164332703
• PubChem CID: 15670093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.260397
• LogD (pH = 7.4): -0.6028098
• Log P: 1.9614903
• Molar Refractivity: 57.3968 cm^3
• Polarizability: 22.871304 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%