2-chloro-N-[6-(piperidin-1-yl)pyridin-3-yl]acetamide

• ChemBase ID: 253968
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(N2CCCCC2)ncc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C12H16ClN3O/c13-8-12(17)15-10-4-5-11(14-9-10)16-6-2-1-3-7-16/h4-5,9H,1-3,6-8H2,(H,15,17)
• InChIKey: GHNLQCYJENBPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[6-(piperidin-1-yl)pyridin-3-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[6-(piperidin-1-yl)pyridin-3-yl]acetamide
• Synonyms: 2-chloro-N-[6-(piperidin-1-yl)pyridin-3-yl]acetamide

Database IDs

• MDL Number: MFCD10061419
• PubChem SID: 164309878
• PubChem CID: 24298392

CALCULATED PROPERTIES

• Acid pKa: 13.041785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7902926
• LogD (pH = 7.4): 2.0780823
• Log P: 2.0834951
• Molar Refractivity: 70.4014 cm^3
• Polarizability: 25.777283 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%