5-(3-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,2,4-triazine

• ChemBase ID: 711782
• Molecular Formular: C22H22FN5
• Molecular Mass: 375.4419832
• Monoisotopic Mass: 375.18592395
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H22FN5/c23-20-10-4-9-19(16-20)21-17-24-26-22(25-21)28-14-12-27(13-15-28)11-5-8-18-6-2-1-3-7-18/h1-10,16-17H,11-15H2/b8-5+
• InChIKey: ASYLROVXKWYAOO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,2,4-triazine
• IUPAC Traditional name: 5-(3-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-1,2,4-triazine
• Synonyms: 5-(3-fluorophenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.579195
• LogD (pH = 7.4): 4.0272527
• Log P: 4.2140813
• Molar Refractivity: 112.9221 cm^3
• Polarizability: 42.529034 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.64
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5