2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 502298
• Molecular Formular: C20H20F3NO2
• Molecular Mass: 363.3735096
• Monoisotopic Mass: 363.14461355
• SMILES: C(c1cc(C(=O)C2CN(Cc3c(O)cccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C20H20F3NO2/c21-20(22,23)17-8-3-6-14(11-17)19(26)16-7-4-10-24(13-16)12-15-5-1-2-9-18(15)25/h1-3,5-6,8-9,11,16,25H,4,7,10,12-13H2
• InChIKey: FRZPVUVHBAIXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• Synonyms: [1-(2-hydroxybenzyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.198983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4250581
• LogD (pH = 7.4): 3.076699
• Log P: 3.7250912
• Molar Refractivity: 94.6003 cm^3
• Polarizability: 35.252556 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -4.5
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4