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

• ChemBase ID: 563785
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: c1(C2CN(C(=O)Cc3c(C(F)(F)F)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-10-8-22-17(23)14-6-4-9-24(12-14)16(25)11-13-5-2-3-7-15(13)18(19,20)21/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3
• InChIKey: ODQXYCBAAJRGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1007485
• LogD (pH = 7.4): 2.7523477
• Log P: 2.7831326
• Molar Refractivity: 88.8893 cm^3
• Polarizability: 32.92855 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.2
• LOG S: -3.64
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4