3-[2-(naphthalen-1-yloxy)ethyl]piperidine

• ChemBase ID: 21145
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c12c(OCCC3CNCCC3)cccc1cccc2
• Canonical SMILES: C1CCC(CN1)CCOc1cccc2c1cccc2
• InChI: InChI=1S/C17H21NO/c1-2-8-16-15(6-1)7-3-9-17(16)19-12-10-14-5-4-11-18-13-14/h1-3,6-9,14,18H,4-5,10-13H2
• InChIKey: XDZAFYJOKHSMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(naphthalen-1-yloxy)ethyl]piperidine
• IUPAC Traditional name: 3-[2-(naphthalen-1-yloxy)ethyl]piperidine
• Synonyms: 3-[2-(1-Naphthyloxy)ethyl]piperidine

Database IDs

• MDL Number: MFCD08688425
• PubChem SID: 160984452
• PubChem CID: 45075561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11965675
• LogD (pH = 7.4): 0.49570683
• Log P: 3.3539789
• Molar Refractivity: 78.5468 cm^3
• Polarizability: 32.31165 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false