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

• ChemBase ID: 333782
• Molecular Formular: C21H21F4NO2
• Molecular Mass: 395.3905528
• Monoisotopic Mass: 395.1508418
• SMILES: C(c1c(CC2(CCN(C(=O)c3ccc(cc3)F)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H21F4NO2/c22-17-7-5-15(6-8-17)19(28)26-11-9-20(14-27,10-12-26)13-16-3-1-2-4-18(16)21(23,24)25/h1-8,27H,9-14H2
• InChIKey: UDFFQXRANWOPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.026822
• LogD (pH = 7.4): 4.0268226
• Log P: 4.0268226
• Molar Refractivity: 98.7563 cm^3
• Polarizability: 36.24328 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: 2
• H Donor: 1
• Log P: 3.37
• LOG S: -5.12
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4