{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 503676
• Molecular Formular: C21H28F3N3O
• Molecular Mass: 395.4617296
• Monoisotopic Mass: 395.21844719
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1[nH]c(nc1C)CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O/c1-3-19-25-15(2)18(26-19)13-27-10-8-20(14-28,9-11-27)12-16-6-4-5-7-17(16)21(22,23)24/h4-7,28H,3,8-14H2,1-2H3,(H,25,26)
• InChIKey: JOSHXSCOZYPRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• Synonyms: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.254004
• LogD (pH = 7.4): 2.446326
• Log P: 3.2840266
• Molar Refractivity: 104.7022 cm^3
• Polarizability: 39.16787 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.0
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5