2-methyl-N-(piperidin-4-yl)benzamide

• ChemBase ID: 257723
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(NC1CCNCC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)NC1CCNCC1
• InChI: InChI=1S/C13H18N2O/c1-10-4-2-3-5-12(10)13(16)15-11-6-8-14-9-7-11/h2-5,11,14H,6-9H2,1H3,(H,15,16)
• InChIKey: YHYHXMIKSDHGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(piperidin-4-yl)benzamide
• IUPAC Traditional name: 2-methyl-N-(piperidin-4-yl)benzamide
• Synonyms: 2-methyl-N-piperidin-4-ylbenzamide

Database IDs

• CAS Number: 84296-96-8
• MDL Number: MFCD05254809
• PubChem SID: 164313633
• PubChem CID: 1445169

CALCULATED PROPERTIES

• Acid pKa: 15.425302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0154629
• LogD (pH = 7.4): -1.3311431
• Log P: 1.2047417
• Molar Refractivity: 65.2307 cm^3
• Polarizability: 24.931463 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%