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

• ChemBase ID: 356951
• Molecular Formular: C27H23ClFN3O3
• Molecular Mass: 491.9412232
• Monoisotopic Mass: 491.14119751
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(Cl)ccc3)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cc1cccc(c1)Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23ClFN3O3/c28-19-3-1-2-17(12-19)13-26(33)31-10-8-21(9-11-31)32-23-6-5-20(29)15-22(23)30-27(32)18-4-7-24-25(14-18)35-16-34-24/h1-7,12,14-15,21H,8-11,13,16H2
• InChIKey: FIYRUSGEYRVJLA-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-(3-chlorophenyl)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-(3-chlorophenyl)ethanone
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-{1-[(3-chlorophenyl)acetyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8552933
• LogD (pH = 7.4): 4.964369
• Log P: 4.9659705
• Molar Refractivity: 140.1991 cm^3
• Polarizability: 51.8473 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: 4.61
• LOG S: -6.01
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4