2-chloro-N-[4-(piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 11519
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: c1c(ccc(c1)NC(=O)CCl)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H17ClN2O/c14-10-13(17)15-11-4-6-12(7-5-11)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
• InChIKey: MHJOHHYWAINXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(piperidin-1-yl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(4-piperidin-1-yl-phenyl)-acetamide

Database IDs

• CAS Number: 379255-22-8
• MDL Number: MFCD03119623
• PubChem SID: 160974826
• PubChem CID: 821975

CALCULATED PROPERTIES

• Acid pKa: 14.826639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.542382
• LogD (pH = 7.4): 2.7042017
• Log P: 2.70671
• Molar Refractivity: 72.2448 cm^3
• Polarizability: 26.650288 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false