(1-{[2-(difluoromethoxy)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 658287
• Molecular Formular: C22H24F5NO2
• Molecular Mass: 429.423476
• Monoisotopic Mass: 429.17272011
• SMILES: C(c1cc(CC2(CCN(Cc3c(OC(F)F)cccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1OC(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F5NO2/c23-20(24)30-19-7-2-1-5-17(19)14-28-10-8-21(15-29,9-11-28)13-16-4-3-6-18(12-16)22(25,26)27/h1-7,12,20,29H,8-11,13-15H2
• InChIKey: WSIJEYIKZYFKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(difluoromethoxy)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[2-(difluoromethoxy)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• Synonyms: {1-[2-(difluoromethoxy)benzyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.89
• LOG S: -5.11
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.9386094
• LogD (pH = 7.4): 4.686419
• Log P: 5.296612
• Molar Refractivity: 104.6829 cm^3
• Polarizability: 39.06366 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 15.094955
• H Acceptors: 3
• H Donor: 1