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

• ChemBase ID: 403039
• Molecular Formular: C19H24F3N3O
• Molecular Mass: 367.4085696
• Monoisotopic Mass: 367.18714706
• SMILES: n1c(c[nH]c1C)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]c(n1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-14-23-11-16(24-14)12-25-8-6-18(13-26,7-9-25)10-15-4-2-3-5-17(15)19(20,21)22/h2-5,11,26H,6-10,12-13H2,1H3,(H,23,24)
• InChIKey: YJLMCFUSJFAHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5693754
• LogD (pH = 7.4): 2.13633
• Log P: 2.6135914
• Molar Refractivity: 95.0841 cm^3
• Polarizability: 35.586823 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.35
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5