5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 789031
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H22FN5O/c20-17-6-2-1-5-15(17)8-7-14-4-3-9-24(11-14)12-16-10-18(26)25-19(23-16)21-13-22-25/h1-2,5-6,10,13-14H,3-4,7-9,11-12H2,(H,21,22,23)
• InChIKey: PTZZLRUGNHJYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.423301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8110147
• LogD (pH = 7.4): 2.572058
• Log P: 3.2588973
• Molar Refractivity: 101.4376 cm^3
• Polarizability: 36.72854 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -3.81
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5