1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 540521
• Molecular Formular: C22H26FN7O
• Molecular Mass: 423.4865432
• Monoisotopic Mass: 423.21828671
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C22H26FN7O/c23-19-5-1-2-6-20(19)28-10-8-27(9-11-28)18-4-3-7-29(15-18)21(31)12-17-13-24-22-25-16-26-30(22)14-17/h1-2,5-6,13-14,16,18H,3-4,7-12,15H2
• InChIKey: GNOXQMYHRUYBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: 6-(2-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.20588478
• LogD (pH = 7.4): 1.6634898
• Log P: 1.8558612
• Molar Refractivity: 128.5234 cm^3
• Polarizability: 43.478046 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.31
• LOG S: -2.95
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4