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

• ChemBase ID: 251514
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: N1(C(=O)CCl)CC(C(=O)N)CCC1
• Canonical SMILES: ClCC(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C8H13ClN2O2/c9-4-7(12)11-3-1-2-6(5-11)8(10)13/h6H,1-5H2,(H2,10,13)
• InChIKey: BIXIPUBTNRBWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07850246
• PubChem SID: 164307424
• PubChem CID: 16226883

CALCULATED PROPERTIES

• Acid pKa: 15.423841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62351704
• LogD (pH = 7.4): -0.6235169
• Log P: -0.6235169
• Molar Refractivity: 49.0626 cm^3
• Polarizability: 19.095142 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.557

Product Information

• Purity: 95%