N-[(2-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 279646
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(NCc1c(C)cccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccccc1C
• InChI: InChI=1S/C14H20N2O/c1-11-4-2-3-5-13(11)10-16-14(17)12-6-8-15-9-7-12/h2-5,12,15H,6-10H2,1H3,(H,16,17)
• InChIKey: RIDJWUOBDNUAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
• Synonyms: N-(2-methylbenzyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08444685
• PubChem SID: 164335556
• PubChem CID: 16228138

CALCULATED PROPERTIES

• Acid pKa: 15.949792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6911116
• LogD (pH = 7.4): -1.1066837
• Log P: 1.5348601
• Molar Refractivity: 69.448 cm^3
• Polarizability: 26.993523 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.011

Product Information

• Purity: 95%