N-{4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl}pyridine-3-carboxamide

• ChemBase ID: 128586
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: Fc1ccc(N2CCN(CCC(NC(=O)c3cccnc3)C)CC2)cc1
• Canonical SMILES: CC(NC(=O)c1cccnc1)CCN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)
• InChIKey: RSKQGBFMNPDPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: niaprazine
• Synonyms: Niaprazine

Database IDs

• CAS Number: 27367-90-4
• PubChem SID: 162222893
• PubChem CID: 71919
• ATC CODE: N05CM16
• Chemspider ID: 64930
• KEGG ID: D07333
• Unique Ingredient Identifier: R2H3YN6E3L
• Wikipedia Title: Niaprazine

CALCULATED PROPERTIES

• Acid pKa: 13.951964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17015022
• LogD (pH = 7.4): 1.5845814
• Log P: 2.2060108
• Molar Refractivity: 101.9445 cm^3
• Polarizability: 38.18442 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Half Life: ~4.5 hours
• Legal Status: Rx-only