2-fluoro-6-[4-(pyrrolidin-2-yl)phenyl]benzamide

• ChemBase ID: 788580
• Molecular Formular: C17H17FN2O
• Molecular Mass: 284.3280832
• Monoisotopic Mass: 284.13249139
• SMILES: c1(c(c2ccc(C3NCCC3)cc2)cccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1c(F)cccc1c1ccc(cc1)C1CCCN1
• InChI: InChI=1S/C17H17FN2O/c18-14-4-1-3-13(16(14)17(19)21)11-6-8-12(9-7-11)15-5-2-10-20-15/h1,3-4,6-9,15,20H,2,5,10H2,(H2,19,21)
• InChIKey: RUJXRDPUAZVBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-[4-(pyrrolidin-2-yl)phenyl]benzamide
• IUPAC Traditional name: 2-fluoro-6-[4-(pyrrolidin-2-yl)phenyl]benzamide
• Synonyms: 3-fluoro-4'-pyrrolidin-2-ylbiphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.280594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.59811497
• LogD (pH = 7.4): -0.27435958
• Log P: 2.6377268
• Molar Refractivity: 80.9482 cm^3
• Polarizability: 31.921692 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.63
• LOG S: -2.67
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3