2-fluoro-N-[(3R)-piperidin-3-yl]benzamide hydrochloride

• ChemBase ID: 97850
• Molecular Formular: C12H16ClFN2O
• Molecular Mass: 258.7196432
• Monoisotopic Mass: 258.09351904
• SMILES: N([C@H]1CNCCC1)C(=O)c1c(cccc1)F.Cl
• Canonical SMILES: O=C(c1ccccc1F)N[C@@H]1CCCNC1.Cl
• InChI: InChI=1S/C12H15FN2O.ClH/c13-11-6-2-1-5-10(11)12(16)15-9-4-3-7-14-8-9;/h1-2,5-6,9,14H,3-4,7-8H2,(H,15,16);1H/t9-;/m1./s1
• InChIKey: UHYLZZUWQPQMBN-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(3R)-piperidin-3-yl]benzamide hydrochloride
• IUPAC Traditional name: 2-fluoro-N-[(3R)-piperidin-3-yl]benzamide hydrochloride
• Synonyms: (3S)-3-[(2-Fluorobenzoyl)amino]piperidine hydrochloride; 2-Fluoro-N-[(3S)-(piperidin-3-yl)]benzamide hydrochloride

Database IDs

• PubChem SID: 162105087
• PubChem CID: 53256467

CALCULATED PROPERTIES

• Acid pKa: 13.360449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8842562
• LogD (pH = 7.4): -0.804069
• Log P: 1.2914252
• Molar Refractivity: 60.1851 cm^3
• Polarizability: 22.839344 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful