3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 571477
• Molecular Formular: C19H25F3N4O2
• Molecular Mass: 398.4226096
• Monoisotopic Mass: 398.19296072
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N4O2/c1-24-8-10-25(11-9-24)17(27)12-16-18(28)23-6-7-26(16)13-14-4-2-3-5-15(14)19(20,21)22/h2-5,16H,6-13H2,1H3,(H,23,28)
• InChIKey: WNENAPYBTDXMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• Synonyms: 3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-[2-(trifluoromethyl)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.749807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9924664
• LogD (pH = 7.4): 0.7603744
• Log P: 0.93016434
• Molar Refractivity: 99.6039 cm^3
• Polarizability: 37.531002 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.57