2-(1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 683887
• Molecular Formular: C19H21F3N2O4
• Molecular Mass: 398.3762496
• Monoisotopic Mass: 398.14534182
• SMILES: c1(C(=O)N2C(CCO)CCCC2)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4/c20-19(21,22)13-4-3-6-15(10-13)27-12-17-23-16(11-28-17)18(26)24-8-2-1-5-14(24)7-9-25/h3-4,6,10-11,14,25H,1-2,5,7-9,12H2
• InChIKey: PMHXCGAFDVMRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidin-2-yl)ethanol
• Synonyms: 2-{1-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]-2-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3967876
• LogD (pH = 7.4): 2.3967876
• Log P: 2.3967876
• Molar Refractivity: 94.6136 cm^3
• Polarizability: 35.29723 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.65
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6