1-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-4-carboxamide

• ChemBase ID: 273231
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: N1(CC(=O)c2ccc(cc2)Cl)CCC(C(=O)N)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H17ClN2O2/c15-12-3-1-10(2-4-12)13(18)9-17-7-5-11(6-8-17)14(16)19/h1-4,11H,5-9H2,(H2,16,19)
• InChIKey: IRIZASCTNCMXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(4-chlorophenyl)-2-oxoethyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09166230
• PubChem SID: 164329141
• PubChem CID: 43219678

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.854987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17006245
• LogD (pH = 7.4): 1.230047
• Log P: 1.2926046
• Molar Refractivity: 74.8987 cm^3
• Polarizability: 29.00343 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%