4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(4,4,4-trifluorobutyl)piperidin-4-ol

• ChemBase ID: 336624
• Molecular Formular: C19H23F3N2O2
• Molecular Mass: 368.3933296
• Monoisotopic Mass: 368.17116265
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCC(F)(F)F)O)c1ccccc1
• Canonical SMILES: FC(CCCN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)7-4-10-24-11-8-18(25,9-12-24)14-16-13-17(23-26-16)15-5-2-1-3-6-15/h1-3,5-6,13,25H,4,7-12,14H2
• InChIKey: GYGHUMJJOHDOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(4,4,4-trifluorobutyl)piperidin-4-ol
• IUPAC Traditional name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(4,4,4-trifluorobutyl)piperidin-4-ol
• Synonyms: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-(4,4,4-trifluorobutyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2936325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5173741
• LogD (pH = 7.4): 2.2875235
• Log P: 3.0481133
• Molar Refractivity: 93.8206 cm^3
• Polarizability: 36.171036 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -4.58
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6