5-(3-fluorophenyl)piperidine-3-carboxamide

• ChemBase ID: 238993
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C1(C(=O)N)CC(c2cc(F)ccc2)CNC1
• Canonical SMILES: NC(=O)C1CNCC(C1)c1cccc(c1)F
• InChI: InChI=1S/C12H15FN2O/c13-11-3-1-2-8(5-11)9-4-10(12(14)16)7-15-6-9/h1-3,5,9-10,15H,4,6-7H2,(H2,14,16)
• InChIKey: YEPSPFNXYQYGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)piperidine-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenyl)piperidine-3-carboxamide
• Synonyms: 5-(3-fluorophenyl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD22392026
• PubChem SID: 164294903
• PubChem CID: 71756294

CALCULATED PROPERTIES

• Acid pKa: 15.483416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.258033
• LogD (pH = 7.4): -0.9845455
• Log P: 0.87067574
• Molar Refractivity: 59.5265 cm^3
• Polarizability: 23.048183 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%