N-(1-benzylpiperidin-4-yl)-3-fluorobenzamide

• ChemBase ID: 256920
• Molecular Formular: C19H21FN2O
• Molecular Mass: 312.3812432
• Monoisotopic Mass: 312.16379152
• SMILES: C(=O)(NC1CCN(Cc2ccccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H21FN2O/c20-17-8-4-7-16(13-17)19(23)21-18-9-11-22(12-10-18)14-15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2,(H,21,23)
• InChIKey: VGCPSUFVZQZSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-3-fluorobenzamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-3-fluorobenzamide
• Synonyms: N-(1-benzylpiperidin-4-yl)-3-fluorobenzamide

Database IDs

• MDL Number: MFCD01480540
• PubChem SID: 164312830
• PubChem CID: 17250247

CALCULATED PROPERTIES

• Acid pKa: 14.43062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0071412786
• LogD (pH = 7.4): 1.725632
• Log P: 2.9415433
• Molar Refractivity: 90.3132 cm^3
• Polarizability: 34.246822 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%