6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 359015
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C18H18FN5O2/c1-11-21-18-20-10-14(17(26)24(18)22-11)16(25)23-9-3-2-4-15(23)12-5-7-13(19)8-6-12/h5-8,10,15H,2-4,9H2,1H3,(H,20,21,22)
• InChIKey: DHAFGPQKMVEBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.929203
• LogD (pH = 7.4): 2.9280849
• Log P: 2.9292188
• Molar Refractivity: 95.1765 cm^3
• Polarizability: 34.630035 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.98
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2