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

• ChemBase ID: 570121
• Molecular Formular: C20H20F3NO3
• Molecular Mass: 379.3729096
• Monoisotopic Mass: 379.13952817
• SMILES: C(c1cc(C2(CCN(C(=O)Cc3c(O)cccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1ccccc1O
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-6-3-5-15(13-16)19(27)8-10-24(11-9-19)18(26)12-14-4-1-2-7-17(14)25/h1-7,13,25,27H,8-12H2
• InChIKey: BCHGDFSLXWDMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7919176
• LogD (pH = 7.4): 2.7864132
• Log P: 2.7919881
• Molar Refractivity: 95.1623 cm^3
• Polarizability: 35.57608 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.56
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4