3-[(naphthalen-1-yloxy)methyl]piperidine hydrochloride

• ChemBase ID: 15363
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: C1CC(CNC1)COc1cccc2c1cccc2.Cl
• Canonical SMILES: C1CCC(CN1)COc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-2-8-15-14(6-1)7-3-9-16(15)18-12-13-5-4-10-17-11-13;/h1-3,6-9,13,17H,4-5,10-12H2;1H
• InChIKey: XUQMNXUBAVIRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08146660
• PubChem SID: 160978670
• PubChem CID: 45074928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27092022
• LogD (pH = 7.4): 0.3866671
• Log P: 2.950967
• Molar Refractivity: 73.847 cm^3
• Polarizability: 30.464695 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false