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

• ChemBase ID: 616068
• Molecular Formular: C20H25F3N2O3
• Molecular Mass: 398.4193096
• Monoisotopic Mass: 398.18172733
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCC(F)(F)F)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C20H25F3N2O3/c1-27-16-5-2-4-15(12-16)18-13-17(28-24-18)14-19(26)7-10-25(11-8-19)9-3-6-20(21,22)23/h2,4-5,12-13,26H,3,6-11,14H2,1H3
• InChIKey: QDYIZRMDOUMNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35991123
• LogD (pH = 7.4): 2.130045
• Log P: 2.8904421
• Molar Refractivity: 100.2838 cm^3
• Polarizability: 38.7222 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -4.79
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 6