1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 768975
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C19H22F3N3O2/c1-2-24-12-9-23-17(24)14-7-10-25(11-8-14)18(27)16(26)13-3-5-15(6-4-13)19(20,21)22/h3-6,9,12,14,16,26H,2,7-8,10-11H2,1H3
• InChIKey: XEHLAVIEADCLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.418082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5863682
• LogD (pH = 7.4): 2.2380695
• Log P: 2.2688746
• Molar Refractivity: 95.1301 cm^3
• Polarizability: 35.42938 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.75
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5