1-(4-fluorophenyl)-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butane-1,4-dione

• ChemBase ID: 516627
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: c1(nnc[nH]1)CN1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1[nH]cnn1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5O2/c18-14-3-1-13(2-4-14)15(24)5-6-17(25)23-9-7-22(8-10-23)11-16-19-12-20-21-16/h1-4,12H,5-11H2,(H,19,20,21)
• InChIKey: UVENDESDZUWZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butane-1,4-dione
• Synonyms: 1-(4-fluorophenyl)-4-oxo-4-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.612521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31062558
• LogD (pH = 7.4): -0.29799062
• Log P: -0.295295
• Molar Refractivity: 92.3468 cm^3
• Polarizability: 34.216732 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.47
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6