N-[4-(4-fluorophenyl)piperidin-4-yl]acetamide hydrochloride

• ChemBase ID: 38243
• Molecular Formular: C13H18ClFN2O
• Molecular Mass: 272.7462232
• Monoisotopic Mass: 272.10916911
• SMILES: C1(NC(=O)C)(c2ccc(cc2)F)CCNCC1.Cl
• Canonical SMILES: CC(=O)NC1(CCNCC1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C13H17FN2O.ClH/c1-10(17)16-13(6-8-15-9-7-13)11-2-4-12(14)5-3-11;/h2-5,15H,6-9H2,1H3,(H,16,17);1H
• InChIKey: CXGXGNWTMNFXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-fluorophenyl)piperidin-4-yl]acetamide hydrochloride
• IUPAC Traditional name: N-[4-(4-fluorophenyl)piperidin-4-yl]acetamide hydrochloride
• Synonyms: N-[4-(4-Fluoro-phenyl)-piperidin-4-yl]-acetamide hydrochloride

Database IDs

• MDL Number: MFCD12028513
• PubChem SID: 161001550
• PubChem CID: 46737115

CALCULATED PROPERTIES

• Acid pKa: 13.35064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5691144
• LogD (pH = 7.4): -1.6319734
• Log P: 0.62808967
• Molar Refractivity: 64.2376 cm^3
• Polarizability: 24.881638 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false