3-[4-(4-fluorophenyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase ID: 675506
• Molecular Formular: C20H20FN5
• Molecular Mass: 349.4047032
• Monoisotopic Mass: 349.17027389
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C20H20FN5/c1-15-4-2-3-5-18(15)19-14-22-24-20(23-19)26-12-10-25(11-13-26)17-8-6-16(21)7-9-17/h2-9,14H,10-13H2,1H3
• InChIKey: VSWAYLMAGPKNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• Synonyms: 3-[4-(4-fluorophenyl)-1-piperazinyl]-5-(2-methylphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2837667
• LogD (pH = 7.4): 4.2842283
• Log P: 4.284234
• Molar Refractivity: 103.5306 cm^3
• Polarizability: 38.53377 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -5.23
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3