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

• ChemBase ID: 673932
• Molecular Formular: C20H24F3N3O2
• Molecular Mass: 395.4186696
• Monoisotopic Mass: 395.18206168
• SMILES: c1(nc2c(n1C1CCN(C(=O)COC)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C20H24F3N3O2/c1-28-12-18(27)25-9-7-15(8-10-25)26-17-6-5-14(20(21,22)23)11-16(17)24-19(26)13-3-2-4-13/h5-6,11,13,15H,2-4,7-10,12H2,1H3
• InChIKey: AYDXGFXNFLLKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.835953
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.436616
• LogD (pH = 7.4): 2.7809436
• Log P: 2.788037
• Molar Refractivity: 98.4555 cm^3
• Polarizability: 38.13095 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -4.84
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3