3-[(4-methoxyphenyl)methyl]piperidine

• ChemBase ID: 279436
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CC(Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C13H19NO/c1-15-13-6-4-11(5-7-13)9-12-3-2-8-14-10-12/h4-7,12,14H,2-3,8-10H2,1H3
• InChIKey: MEMNAZVIXVXAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]piperidine
• Synonyms: 3-[(4-methoxyphenyl)methyl]piperidine; 3-(4-METHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 136422-65-6
• MDL Number: MFCD05863592
• PubChem SID: 164335346
• PubChem CID: 3818672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.785165
• LogD (pH = 7.4): -0.24973293
• Log P: 2.443162
• Molar Refractivity: 62.4662 cm^3
• Polarizability: 24.63586 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%; 98%