2-(2-ethyl-1H-imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 444756
• Molecular Formular: C21H26F3N3O
• Molecular Mass: 393.4458496
• Monoisotopic Mass: 393.20279713
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-2-19-25-11-13-26(19)15-20(28)27-12-5-6-16(14-27)9-10-17-7-3-4-8-18(17)21(22,23)24/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14-15H2,1H3
• InChIKey: WGXFOVVWLQQDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• Synonyms: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1541276
• LogD (pH = 7.4): 3.9613152
• Log P: 4.136574
• Molar Refractivity: 102.5616 cm^3
• Polarizability: 38.332882 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.1
• LOG S: -5.57
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7