1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 326510
• Molecular Formular: C18H19F3N2O3
• Molecular Mass: 368.3502696
• Monoisotopic Mass: 368.13477714
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1onc(c1)C
• InChI: InChI=1S/C18H19F3N2O3/c1-12-9-15(26-22-12)11-16(24)23-7-5-17(25,6-8-23)13-3-2-4-14(10-13)18(19,20)21/h2-4,9-10,25H,5-8,11H2,1H3
• InChIKey: QZDCQXGIQMTAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: 1-[(3-methyl-5-isoxazolyl)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5114654
• LogD (pH = 7.4): 1.5114701
• Log P: 1.5114702
• Molar Refractivity: 89.0924 cm^3
• Polarizability: 32.850826 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4