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

• ChemBase ID: 524669
• Molecular Formular: C23H20FN3O2
• Molecular Mass: 389.4222032
• Monoisotopic Mass: 389.15395512
• SMILES: N1(C(=O)c2cnccc2)C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C23H20FN3O2/c24-19-6-1-4-17(14-19)16-8-10-20(11-9-16)26-22(28)21-7-3-13-27(21)23(29)18-5-2-12-25-15-18/h1-2,4-6,8-12,14-15,21H,3,7,13H2,(H,26,28)
• InChIKey: AIYMMPGAQIBEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3686485
• LogD (pH = 7.4): 3.3734696
• Log P: 3.373532
• Molar Refractivity: 109.7737 cm^3
• Polarizability: 42.123127 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: -5.78
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4