1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 542732
• Molecular Formular: C23H24FN5O
• Molecular Mass: 405.4679632
• Monoisotopic Mass: 405.19648863
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H24FN5O/c24-21-11-5-4-10-20(21)17-29-18-22(25-26-29)23(30)28-15-13-27(14-16-28)12-6-9-19-7-2-1-3-8-19/h1-11,18H,12-17H2/b9-6+
• InChIKey: CQKNPSKGWLZWBA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9557621
• LogD (pH = 7.4): 3.7248342
• Log P: 3.752756
• Molar Refractivity: 127.6285 cm^3
• Polarizability: 43.227333 Å^3
• Polar Surface Area: 54.26 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: 3.28
• LOG S: -4.12
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6