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

• ChemBase ID: 644542
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C18H20FN5O/c1-12-20-18-21-15(10-17(25)24(18)22-12)11-23-9-3-2-4-16(23)13-5-7-14(19)8-6-13/h5-8,10,16,25H,2-4,9,11H2,1H3
• InChIKey: GNFFGVDVCVKTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.599684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5851986
• LogD (pH = 7.4): 3.192919
• Log P: 3.263119
• Molar Refractivity: 104.1252 cm^3
• Polarizability: 35.0034 Å^3
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -2.35
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 3