N-[3-(4-fluorophenyl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 449121
• Molecular Formular: C23H20FN3O2
• Molecular Mass: 389.4222032
• Monoisotopic Mass: 389.15395512
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccncc1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H20FN3O2/c24-19-8-6-16(7-9-19)18-3-1-4-20(15-18)26-22(28)21-5-2-14-27(21)23(29)17-10-12-25-13-11-17/h1,3-4,6-13,15,21H,2,5,14H2,(H,26,28)
• InChIKey: NCVSEDFREOIXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(4'-fluoro-3-biphenylyl)-1-isonicotinoylprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3708155
• LogD (pH = 7.4): 3.373497
• Log P: 3.373532
• Molar Refractivity: 109.7737 cm^3
• Polarizability: 42.121128 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -5.77
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4