(2E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)prop-2-enamide

• ChemBase ID: 312737
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: C(=O)(/C=C/c1cnccc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
• InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: daporinad
• Synonyms: FK866; APO866 (FK866)

Database IDs

• CAS Number: 658084-64-1

CALCULATED PROPERTIES

• Acid pKa: 15.585399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0832572
• LogD (pH = 7.4): 3.158306
• Log P: 3.1593752
• Molar Refractivity: 116.7127 cm^3
• Polarizability: 44.268906 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base