3-(4-fluorophenyl)-3-phenyl-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase ID: 853076
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: C(CC(=O)NCCNc1cnccc1)(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C22H22FN3O/c23-19-10-8-18(9-11-19)21(17-5-2-1-3-6-17)15-22(27)26-14-13-25-20-7-4-12-24-16-20/h1-12,16,21,25H,13-15H2,(H,26,27)
• InChIKey: WJOBSAJNVLIPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-phenyl-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-phenyl-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• Synonyms: 3-(4-fluorophenyl)-3-phenyl-N-[2-(pyridin-3-ylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.816158
• LogD (pH = 7.4): 3.0872655
• Log P: 3.0926478
• Molar Refractivity: 105.6714 cm^3
• Polarizability: 39.820004 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.08
• LOG S: -3.63
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 8