1-(2-chloropropanoyl)piperidine-3-carboxamide

• ChemBase ID: 253920
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1(C(=O)C(Cl)C)CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)C(Cl)C
• InChI: InChI=1S/C9H15ClN2O2/c1-6(10)9(14)12-4-2-3-7(5-12)8(11)13/h6-7H,2-5H2,1H3,(H2,11,13)
• InChIKey: CWSRTEPZYFRXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-chloropropanoyl)piperidine-3-carboxamide
• Synonyms: 1-(2-chloropropanoyl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09929335
• PubChem SID: 164309830
• PubChem CID: 24691104

CALCULATED PROPERTIES

• Acid pKa: 15.531666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.054752767
• LogD (pH = 7.4): -0.05475265
• Log P: -0.05475265
• Molar Refractivity: 53.5565 cm^3
• Polarizability: 20.916264 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.028

Product Information

• Purity: 95%