N-[1-(2-chloroacetyl)piperidin-4-yl]benzamide

• ChemBase ID: 260743
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: N1(C(=O)CCl)CCC(NC(=O)c2ccccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H17ClN2O2/c15-10-13(18)17-8-6-12(7-9-17)16-14(19)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,19)
• InChIKey: WDBJHBRZTKCLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chloroacetyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: N-[1-(2-chloroacetyl)piperidin-4-yl]benzamide
• Synonyms: N-[1-(2-chloroacetyl)piperidin-4-yl]benzamide

Database IDs

• MDL Number: MFCD19381844
• PubChem SID: 164316653
• PubChem CID: 54592507

CALCULATED PROPERTIES

• Acid pKa: 15.096939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8386052
• LogD (pH = 7.4): 0.8386064
• Log P: 0.8386065
• Molar Refractivity: 74.5086 cm^3
• Polarizability: 28.387363 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.132

Product Information

• Purity: 95%