1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 660589
• Molecular Formular: C19H18F3N3O2
• Molecular Mass: 377.3603296
• Monoisotopic Mass: 377.13511149
• SMILES: c12c(CN3CCC(c4cc(C(F)(F)F)ccc4)(CC3)O)cccc1non2
• Canonical SMILES: OC1(CCN(CC1)Cc1cccc2c1non2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)15-5-2-4-14(11-15)18(26)7-9-25(10-8-18)12-13-3-1-6-16-17(13)24-27-23-16/h1-6,11,26H,7-10,12H2
• InChIKey: HDCYTOWXKNLEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29518637
• LogD (pH = 7.4): 2.0572522
• Log P: 3.1088152
• Molar Refractivity: 94.8777 cm^3
• Polarizability: 36.03429 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -2.89
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4