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

• ChemBase ID: 267332
• Molecular Formular: C12H16ClFN2O
• Molecular Mass: 258.7196432
• Monoisotopic Mass: 258.09351904
• SMILES: C(=O)(Nc1cc(F)ccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1cccc(c1)F.Cl
• InChI: InChI=1S/C12H15FN2O.ClH/c13-10-2-1-3-11(8-10)15-12(16)9-4-6-14-7-5-9;/h1-3,8-9,14H,4-7H2,(H,15,16);1H
• InChIKey: POTRFOYLSYTNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040169
• PubChem SID: 164323242
• PubChem CID: 47002995

CALCULATED PROPERTIES

• Acid pKa: 13.496755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7687345
• LogD (pH = 7.4): -1.1842899
• Log P: 1.457236
• Molar Refractivity: 61.569 cm^3
• Polarizability: 23.038412 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.174

Product Information

• Purity: 95%