1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 414663
• Molecular Formular: C19H19F3N2O2
• Molecular Mass: 364.3615696
• Monoisotopic Mass: 364.13986252
• SMILES: C(c1cc(C2(CCN(C(=O)Cc3cnccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)16-5-1-4-15(12-16)18(26)6-9-24(10-7-18)17(25)11-14-3-2-8-23-13-14/h1-5,8,12-13,26H,6-7,9-11H2
• InChIKey: NICRFIWDSKOUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• Synonyms: 1-(3-pyridinylacetyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7968471
• LogD (pH = 7.4): 1.8767341
• Log P: 1.877881
• Molar Refractivity: 91.0245 cm^3
• Polarizability: 34.070248 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -2.08
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4