1-(2-chloroacetyl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 260658
• Molecular Formular: C12H21ClN2O2
• Molecular Mass: 260.76034
• Monoisotopic Mass: 260.1291556
• SMILES: C(=O)(N(C(C)C)C)C1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C12H21ClN2O2/c1-9(2)14(3)12(17)10-4-6-15(7-5-10)11(16)8-13/h9-10H,4-8H2,1-3H3
• InChIKey: SNULIZXLTYDOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-N-isopropyl-N-methylpiperidine-4-carboxamide
• Synonyms: 1-(2-chloroacetyl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD18483136
• PubChem SID: 164316568
• PubChem CID: 52908108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44130883
• LogD (pH = 7.4): 0.44131073
• Log P: 0.44131076
• Molar Refractivity: 68.1774 cm^3
• Polarizability: 26.394394 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.693

Product Information

• Purity: 95%