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

• ChemBase ID: 663306
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O2/c1-2-19(24)23-12-4-7-18(23)20(25)22-17-6-3-5-15(13-17)14-8-10-16(21)11-9-14/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,22,25)
• InChIKey: QVAHFIOFJYPZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2181635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4375658
• LogD (pH = 7.4): 3.4375653
• Log P: 3.4375658
• Molar Refractivity: 95.887 cm^3
• Polarizability: 37.325146 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.93
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3