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

• ChemBase ID: 837245
• Molecular Formular: C27H23F2N3O3
• Molecular Mass: 475.4866264
• Monoisotopic Mass: 475.17074805
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3ccc(F)cc3)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23F2N3O3/c28-19-4-1-17(2-5-19)13-26(33)31-11-9-21(10-12-31)32-23-7-6-20(29)15-22(23)30-27(32)18-3-8-24-25(14-18)35-16-34-24/h1-8,14-15,21H,9-13,16H2
• InChIKey: MITDFGPGEWCVMH-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-fluorophenyl)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-fluorophenyl)ethanone
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(4-fluorophenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3939505
• LogD (pH = 7.4): 4.503026
• Log P: 4.5046277
• Molar Refractivity: 135.6107 cm^3
• Polarizability: 49.64284 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: 4.04
• LOG S: -5.62
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4