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

• ChemBase ID: 608662
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C17H18FN5O/c18-13-5-3-4-12(8-13)15-6-1-2-7-22(15)10-14-9-16(24)23-17(21-14)19-11-20-23/h3-5,8-9,11,15H,1-2,6-7,10H2,(H,19,20,21)
• InChIKey: ZAPSUBIRQVPXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.41997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1062996
• LogD (pH = 7.4): 2.4970214
• Log P: 2.6552234
• Molar Refractivity: 91.9518 cm^3
• Polarizability: 33.129208 Å^3
• Polar Surface Area: 63.05 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: 2.61
• LOG S: -2.81
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3