6-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 627003
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C19H20FN5O/c20-16-5-3-13(4-6-16)19-15(9-23-24-19)11-25-7-1-2-14(10-25)17-8-18(26)22-12-21-17/h3-6,8-9,12,14H,1-2,7,10-11H2,(H,23,24)(H,21,22,26)
• InChIKey: FAKCLADJIQZWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 6-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52167076
• LogD (pH = 7.4): 2.2857401
• Log P: 3.318966
• Molar Refractivity: 98.4611 cm^3
• Polarizability: 37.907463 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -3.31
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4