N-(piperidin-3-ylmethyl)benzamide

• ChemBase ID: 267956
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(NCC1CNCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCCNC1
• InChI: InChI=1S/C13H18N2O/c16-13(12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-3,6-7,11,14H,4-5,8-10H2,(H,15,16)
• InChIKey: SIHLWNGPBLLVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-(piperidin-3-ylmethyl)benzamide
• Synonyms: N-(piperidin-3-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD09813953
• PubChem SID: 164323866
• PubChem CID: 19082933

CALCULATED PROPERTIES

• Acid pKa: 15.004582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0344267
• LogD (pH = 7.4): -1.4897561
• Log P: 1.1934779
• Molar Refractivity: 64.9087 cm^3
• Polarizability: 25.008762 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%