1-(2-chloroacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase ID: 260739
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1(C(=O)CCl)CCC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C9H15ClN2O2/c1-11-9(14)7-2-4-12(5-3-7)8(13)6-10/h7H,2-6H2,1H3,(H,11,14)
• InChIKey: IVDDNFYYSVEQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-N-methylpiperidine-4-carboxamide
• Synonyms: 1-(2-chloroacetyl)-N-methylpiperidine-4-carboxamide

Database IDs

• MDL Number: MFCD12142246
• PubChem SID: 164316649
• PubChem CID: 43578938

CALCULATED PROPERTIES

• Acid pKa: 15.109748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5557488
• LogD (pH = 7.4): -0.5557483
• Log P: -0.5557483
• Molar Refractivity: 54.1133 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

• Hydrophobicity(logP): -1.807

Product Information

• Purity: 95%