1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase ID: 629544
• Molecular Formular: C17H19F3N4O
• Molecular Mass: 352.3541696
• Monoisotopic Mass: 352.15109591
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)Cc2c(c(c(cc2)F)F)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H19F3N4O/c1-22-5-4-21-14(22)11-23-6-8-24(9-7-23)15(25)10-12-2-3-13(18)17(20)16(12)19/h2-5H,6-11H2,1H3
• InChIKey: LUUBXYYRGKLLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-(2,3,4-trifluorophenyl)ethanone
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2,3,4-trifluorophenyl)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8222834
• LogD (pH = 7.4): 1.4082808
• Log P: 1.4294746
• Molar Refractivity: 87.4716 cm^3
• Polarizability: 32.544678 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -3.02
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4