1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 852111
• Molecular Formular: C23H22F3N3O4
• Molecular Mass: 461.4336896
• Monoisotopic Mass: 461.15624086
• SMILES: c1(nc2c(n1C1CCN(C(=O)COC)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22F3N3O4/c1-31-12-21(30)28-8-6-16(7-9-28)29-18-4-3-15(23(24,25)26)11-17(18)27-22(29)14-2-5-19-20(10-14)33-13-32-19/h2-5,10-11,16H,6-9,12-13H2,1H3
• InChIKey: BVTIIKGHISMZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-[1-(methoxyacetyl)-4-piperidinyl]-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.22
• LOG S: -4.12
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 3.0181792
• LogD (pH = 7.4): 3.0876431
• Log P: 3.0886111
• Molar Refractivity: 122.8831 cm^3
• Polarizability: 44.304535 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.835953
• H Acceptors: 5
• H Donor: 0