3-(1H-1,3-benzodiazol-2-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 508336
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20FN3O/c21-15-9-7-14(8-10-15)18-6-3-13-24(18)20(25)12-11-19-22-16-4-1-2-5-17(16)23-19/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,22,23)
• InChIKey: CZJWJSSCVBCIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9468858
• LogD (pH = 7.4): 3.176579
• Log P: 3.1805806
• Molar Refractivity: 93.9583 cm^3
• Polarizability: 37.25271 Å^3
• Polar Surface Area: 48.99 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: 3.37
• LOG S: -4.54
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4