1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methoxy-2-phenylethan-1-one

• ChemBase ID: 820970
• Molecular Formular: C28H26FN3O4
• Molecular Mass: 487.5221432
• Monoisotopic Mass: 487.19073455
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(c3ccccc3)OC)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C28H26FN3O4/c1-34-26(18-5-3-2-4-6-18)28(33)31-13-11-21(12-14-31)32-23-9-8-20(29)16-22(23)30-27(32)19-7-10-24-25(15-19)36-17-35-24/h2-10,15-16,21,26H,11-14,17H2,1H3
• InChIKey: ZIAGJJZMSUOPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methoxy-2-phenylethan-1-one
• IUPAC Traditional name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methoxy-2-phenylethanone
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.179217
• LogD (pH = 7.4): 4.2882924
• Log P: 4.289894
• Molar Refractivity: 141.4837 cm^3
• Polarizability: 52.51141 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.3
• LOG S: -4.02
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4