2-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 850496
• Molecular Formular: C21H19FN6
• Molecular Mass: 374.4141632
• Monoisotopic Mass: 374.16552286
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc(c3ccc(cc3)F)cnn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19FN6/c22-16-9-7-14(8-10-16)19-12-23-27-21(26-19)28-11-3-4-15(13-28)20-24-17-5-1-2-6-18(17)25-20/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,25)
• InChIKey: ZDXSXFVIDCMPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3574796
• LogD (pH = 7.4): 3.8543432
• Log P: 3.8675056
• Molar Refractivity: 106.9342 cm^3
• Polarizability: 41.711803 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -6.5
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3