2-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 526861
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(nc2c([nH]1)cc(cc2)F)c1c(OCC(=O)N2CCCCC2)cccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)c1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C20H20FN3O2/c21-14-8-9-16-17(12-14)23-20(22-16)15-6-2-3-7-18(15)26-13-19(25)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,22,23)
• InChIKey: OKCCNAAYTMTFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)phenoxy]-1-(piperidin-1-yl)ethanone
• Synonyms: 6-fluoro-2-[2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.773076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1341674
• LogD (pH = 7.4): 3.236412
• Log P: 3.2380638
• Molar Refractivity: 106.5919 cm^3
• Polarizability: 38.606667 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.72
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4