N-(piperidin-2-ylmethyl)benzamide

• ChemBase ID: 267764
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(NCC1NCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCCCN1
• InChI: InChI=1S/C13H18N2O/c16-13(11-6-2-1-3-7-11)15-10-12-8-4-5-9-14-12/h1-3,6-7,12,14H,4-5,8-10H2,(H,15,16)
• InChIKey: CQDZPECTECONTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(piperidin-2-ylmethyl)benzamide
• Synonyms: N-(piperidin-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD09806148
• PubChem SID: 164323674
• PubChem CID: 14593015

CALCULATED PROPERTIES

• Acid pKa: 14.98753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5943561
• LogD (pH = 7.4): -0.58685416
• Log P: 1.593292
• Molar Refractivity: 64.5697 cm^3
• Polarizability: 25.00875 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%