1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}piperidin-4-ol

• ChemBase ID: 324196
• Molecular Formular: C20H17F3N2O3
• Molecular Mass: 390.3557896
• Monoisotopic Mass: 390.11912707
• SMILES: n1c(oc2c1cc(C(=O)N1CCC(CC1)O)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H17F3N2O3/c21-20(22,23)14-4-1-12(2-5-14)18-24-16-11-13(3-6-17(16)28-18)19(27)25-9-7-15(26)8-10-25/h1-6,11,15,26H,7-10H2
• InChIKey: QLDZOWKZMGKRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}piperidin-4-ol
• Synonyms: 1-({2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl}carbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8385358
• LogD (pH = 7.4): 2.8385363
• Log P: 2.8385363
• Molar Refractivity: 106.3945 cm^3
• Polarizability: 37.054974 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -5.87
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2