3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(2-fluorophenyl)-1,2,4-triazine

• ChemBase ID: 383590
• Molecular Formular: C21H20FN5O2
• Molecular Mass: 393.4142032
• Monoisotopic Mass: 393.16010313
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20FN5O2/c22-17-4-2-1-3-16(17)18-12-23-25-21(24-18)27-9-7-26(8-10-27)13-15-5-6-19-20(11-15)29-14-28-19/h1-6,11-12H,7-10,13-14H2
• InChIKey: POYFCHXRAUVTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8379956
• LogD (pH = 7.4): 3.1140597
• Log P: 3.227399
• Molar Refractivity: 108.3704 cm^3
• Polarizability: 41.47077 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -2.6
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 4