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

• ChemBase ID: 673096
• Molecular Formular: C28H26FN3O3
• Molecular Mass: 471.5227432
• Monoisotopic Mass: 471.19581993
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c(C)cccc3)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cc1ccccc1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26FN3O3/c1-18-4-2-3-5-19(18)15-27(33)31-12-10-22(11-13-31)32-24-8-7-21(29)16-23(24)30-28(32)20-6-9-25-26(14-20)35-17-34-25/h2-9,14,16,22H,10-13,15,17H2,1H3
• InChIKey: VFPOWEOAZTVGBH-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-(2-methylphenyl)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-(2-methylphenyl)ethanone
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.76467
• LogD (pH = 7.4): 4.8737454
• Log P: 4.8753476
• Molar Refractivity: 140.4355 cm^3
• Polarizability: 51.74663 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.34
• LOG S: -5.25
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4