4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 373816
• Molecular Formular: C20H18F3N3O2
• Molecular Mass: 389.3710296
• Monoisotopic Mass: 389.13511149
• SMILES: c12c(CN3CC(C(=O)c4cc(C(F)(F)F)ccc4)CCC3)cccc1non2
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)16-7-1-4-13(10-16)19(27)15-6-3-9-26(12-15)11-14-5-2-8-17-18(14)25-28-24-17/h1-2,4-5,7-8,10,15H,3,6,9,11-12H2
• InChIKey: ICHGLWRIHILTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: [1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.359
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5987101
• LogD (pH = 7.4): 3.3685822
• Log P: 4.125771
• Molar Refractivity: 98.6962 cm^3
• Polarizability: 37.30788 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.76
• LOG S: -3.48
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4