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

• ChemBase ID: 445190
• Molecular Formular: C20H26F3N3O
• Molecular Mass: 381.4351496
• Monoisotopic Mass: 381.20279713
• SMILES: c1(n(ccn1)CC)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nccn1CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O/c1-2-26-12-9-24-18(26)14-25-10-7-19(15-27,8-11-25)13-16-5-3-4-6-17(16)20(21,22)23/h3-6,9,12,27H,2,7-8,10-11,13-15H2,1H3
• InChIKey: LSGBMCQNNUKQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3624325
• LogD (pH = 7.4): 2.8091598
• Log P: 3.0627053
• Molar Refractivity: 100.1379 cm^3
• Polarizability: 37.41015 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.59
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5