4-[(4-methoxyphenyl)methyl]piperidine

• ChemBase ID: 267053
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CCC(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CC1CCNCC1
• InChI: InChI=1S/C13H19NO/c1-15-13-4-2-11(3-5-13)10-12-6-8-14-9-7-12/h2-5,12,14H,6-10H2,1H3
• InChIKey: LPFCHIMEOSLIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37581-26-3
• MDL Number: MFCD05863571
• PubChem SID: 164322963
• PubChem CID: 3732740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86635816
• LogD (pH = 7.4): -0.40944827
• Log P: 2.3652081
• Molar Refractivity: 62.5432 cm^3
• Polarizability: 24.635925 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%; 98%