N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 274732
• Molecular Formular: C12H15Cl2FN2O
• Molecular Mass: 293.1647032
• Monoisotopic Mass: 292.05454669
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C12H14ClFN2O.ClH/c13-10-7-9(1-2-11(10)14)16-12(17)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2,(H,16,17);1H
• InChIKey: AZJYSONABGKSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD18838964
• PubChem SID: 164330642
• PubChem CID: 54593342

CALCULATED PROPERTIES

• Acid pKa: 13.968841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.16469
• LogD (pH = 7.4): -0.5802487
• Log P: 2.0612807
• Molar Refractivity: 66.3738 cm^3
• Polarizability: 24.980867 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%