N-[1-(2-chloroacetyl)piperidin-3-yl]acetamide

• ChemBase ID: 260746
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1(C(=O)CCl)CC(NC(=O)C)CCC1
• Canonical SMILES: ClCC(=O)N1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C9H15ClN2O2/c1-7(13)11-8-3-2-4-12(6-8)9(14)5-10/h8H,2-6H2,1H3,(H,11,13)
• InChIKey: YDHPTUBYYCDODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chloroacetyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: N-[1-(2-chloroacetyl)piperidin-3-yl]acetamide
• Synonyms: N-[1-(2-chloroacetyl)piperidin-3-yl]acetamide

Database IDs

• MDL Number: MFCD12762700
• PubChem SID: 164316656
• PubChem CID: 50986305

CALCULATED PROPERTIES

• Acid pKa: 14.929039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5581655
• LogD (pH = 7.4): -0.5581651
• Log P: -0.5581651
• Molar Refractivity: 53.6173 cm^3
• Polarizability: 20.915356 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.356

Product Information

• Purity: 95%