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

• ChemBase ID: 348794
• Molecular Formular: C19H19FN2O2
• Molecular Mass: 326.3647632
• Monoisotopic Mass: 326.14305608
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)C(=O)C
• Canonical SMILES: O=C(C1CCCN1C(=O)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O2/c1-13(23)22-11-3-6-18(22)19(24)21-17-9-7-14(8-10-17)15-4-2-5-16(20)12-15/h2,4-5,7-10,12,18H,3,6,11H2,1H3,(H,21,24)
• InChIKey: YQCNHIJNSSOGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.73703
• LogD (pH = 7.4): 2.7370296
• Log P: 2.73703
• Molar Refractivity: 91.2601 cm^3
• Polarizability: 35.484776 Å^3
• Polar Surface Area: 49.41 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: 2.98
• LOG S: -4.36
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3