N-[4-(3-fluorophenyl)phenyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 844952
• Molecular Formular: C18H19FN2O
• Molecular Mass: 298.3546632
• Monoisotopic Mass: 298.14814146
• SMILES: C(=O)(C1N(CCC1)C)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O/c1-21-11-3-6-17(21)18(22)20-16-9-7-13(8-10-16)14-4-2-5-15(19)12-14/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)
• InChIKey: PDAGBMTYJUVFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-methylprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5546119
• LogD (pH = 7.4): 3.1764941
• Log P: 3.5101357
• Molar Refractivity: 86.9889 cm^3
• Polarizability: 33.974224 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.93
• LOG S: -3.85
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3