2-(2H-1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 781363
• Molecular Formular: C28H24FN3O4
• Molecular Mass: 485.5062632
• Monoisotopic Mass: 485.17508448
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3Oc4c(C3)cccc4)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H24FN3O4/c29-19-6-7-22-21(15-19)30-27(18-5-8-24-25(14-18)35-16-34-24)32(22)20-9-11-31(12-10-20)28(33)26-13-17-3-1-2-4-23(17)36-26/h1-8,14-15,20,26H,9-13,16H2
• InChIKey: XNFQTGJOKNPTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-fluoro-1,3-benzodiazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693609
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1856575
• LogD (pH = 7.4): 4.2947326
• Log P: 4.2963347
• Molar Refractivity: 139.6894 cm^3
• Polarizability: 51.77211 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.2
• LOG S: -5.29
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3