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

• ChemBase ID: 323768
• Molecular Formular: C28H26FN3O4
• Molecular Mass: 487.5221432
• Monoisotopic Mass: 487.19073455
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3ccc(cc3)C)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26FN3O4/c1-18-2-6-22(7-3-18)34-16-27(33)31-12-10-21(11-13-31)32-24-8-5-20(29)15-23(24)30-28(32)19-4-9-25-26(14-19)36-17-35-25/h2-9,14-15,21H,10-13,16-17H2,1H3
• InChIKey: ZYAHYWHOHSOZRX-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-(4-methylphenoxy)ethan-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-(4-methylphenoxy)ethanone
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58545
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4472337
• LogD (pH = 7.4): 4.556309
• Log P: 4.557911
• Molar Refractivity: 141.6757 cm^3
• Polarizability: 52.42472 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: 4.81
• LOG S: -5.42
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5