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

• ChemBase ID: 689755
• Molecular Formular: C22H26F3NO2
• Molecular Mass: 393.4425496
• Monoisotopic Mass: 393.19156374
• SMILES: C(c1c(CN2CCC(CC2)(CO)CCOc2ccccc2)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3NO2/c23-22(24,25)20-9-5-4-6-18(20)16-26-13-10-21(17-27,11-14-26)12-15-28-19-7-2-1-3-8-19/h1-9,27H,10-17H2
• InChIKey: BUYDIOUXOWNHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8285393
• LogD (pH = 7.4): 3.5921686
• Log P: 4.291194
• Molar Refractivity: 104.3044 cm^3
• Polarizability: 39.54079 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -4.49
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7