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

• ChemBase ID: 607877
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H22FN5O/c20-16-7-5-14(6-8-16)3-4-15-2-1-9-24(11-15)12-17-10-18(26)25-19(23-17)21-13-22-25/h5-8,10,13,15H,1-4,9,11-12H2,(H,21,22,23)
• InChIKey: UAZBFCPVMREZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.424388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7067882
• LogD (pH = 7.4): 2.4775589
• Log P: 3.2588973
• Molar Refractivity: 101.4376 cm^3
• Polarizability: 36.72682 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