4-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]piperidine

• ChemBase ID: 20755
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: c12c(OCC3CCNCC3)cccc1CCCC2
• Canonical SMILES: N1CCC(CC1)COc1cccc2c1CCCC2
• InChI: InChI=1S/C16H23NO/c1-2-6-15-14(4-1)5-3-7-16(15)18-12-13-8-10-17-11-9-13/h3,5,7,13,17H,1-2,4,6,8-12H2
• InChIKey: MGYSIUZVGJHYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]piperidine
• IUPAC Traditional name: 4-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]piperidine
• Synonyms: 4-[(5,6,7,8-Tetrahydro-1-naphthalenyloxy)methyl]-piperidine

Database IDs

• MDL Number: MFCD06248814
• PubChem SID: 160984062
• PubChem CID: 17178033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14076681
• LogD (pH = 7.4): 0.6015376
• Log P: 3.3721876
• Molar Refractivity: 74.9778 cm^3
• Polarizability: 29.356613 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