4-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine

• ChemBase ID: 812486
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: C1(CCNCC1)Cc1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)CC1CCNCC1
• InChI: InChI=1S/C15H23NO/c1-11-8-14(9-12(2)15(11)17-3)10-13-4-6-16-7-5-13/h8-9,13,16H,4-7,10H2,1-3H3
• InChIKey: FGHGJNIIQUNGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
• Synonyms: 4-(4-METHOXY-3,5-DIMETHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955314-89-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16048464
• LogD (pH = 7.4): 0.6173945
• Log P: 3.392051
• Molar Refractivity: 72.6256 cm^3
• Polarizability: 28.170336 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%