3-(4-benzoylpiperidin-1-yl)-5-(2-fluorophenyl)-1,2,4-triazine

• ChemBase ID: 832408
• Molecular Formular: C21H19FN4O
• Molecular Mass: 362.4001632
• Monoisotopic Mass: 362.15428947
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)c1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c22-18-9-5-4-8-17(18)19-14-23-25-21(24-19)26-12-10-16(11-13-26)20(27)15-6-2-1-3-7-15/h1-9,14,16H,10-13H2
• InChIKey: NVGOBKTXGQEWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzoylpiperidin-1-yl)-5-(2-fluorophenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-(4-benzoylpiperidin-1-yl)-5-(2-fluorophenyl)-1,2,4-triazine
• Synonyms: {1-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-4-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.312996
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8598983
• LogD (pH = 7.4): 3.8599224
• Log P: 3.8599226
• Molar Refractivity: 104.1398 cm^3
• Polarizability: 39.370472 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -4.91
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4