N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 279641
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(NCc1ccc(cc1)OC)C1CCNCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCNCC1
• InChI: InChI=1S/C14H20N2O2/c1-18-13-4-2-11(3-5-13)10-16-14(17)12-6-8-15-9-7-12/h2-5,12,15H,6-10H2,1H3,(H,16,17)
• InChIKey: XPTKFFJDMMLAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
• Synonyms: N-(4-methoxybenzyl)piperidine-4-carboxamide

Database IDs

• CAS Number: 380608-75-3
• MDL Number: MFCD02922410
• PubChem SID: 164335551
• PubChem CID: 883876

CALCULATED PROPERTIES

• Acid pKa: 15.5615015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3622038
• LogD (pH = 7.4): -1.7777762
• Log P: 0.8637675
• Molar Refractivity: 70.87 cm^3
• Polarizability: 27.737534 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%