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

• ChemBase ID: 839779
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H22FN5O/c22-19-9-5-4-8-18(19)20-16-23-25-21(24-20)27-12-10-26(11-13-27)14-15-28-17-6-2-1-3-7-17/h1-9,16H,10-15H2
• InChIKey: ZIJZZPMVNVBPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7134385
• LogD (pH = 7.4): 3.2643936
• Log P: 3.5237422
• Molar Refractivity: 108.5431 cm^3
• Polarizability: 41.522903 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -3.47
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6