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

• ChemBase ID: 590588
• Molecular Formular: C27H24FN3O4
• Molecular Mass: 473.4955632
• Monoisotopic Mass: 473.17508448
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(cc3)OC)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H24FN3O4/c1-33-21-6-2-17(3-7-21)27(32)30-12-10-20(11-13-30)31-23-8-5-19(28)15-22(23)29-26(31)18-4-9-24-25(14-18)35-16-34-24/h2-9,14-15,20H,10-13,16H2,1H3
• InChIKey: JOZLOCPIAYUDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.113412
• LogD (pH = 7.4): 4.2224874
• Log P: 4.224089
• Molar Refractivity: 137.8061 cm^3
• Polarizability: 50.442734 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.16
• LOG S: -5.11
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3