6-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 630722
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: n1(ncc(c1)CN1CC(c2cc(=O)[nH]cn2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H20FN5O/c20-16-3-5-17(6-4-16)25-11-14(9-23-25)10-24-7-1-2-15(12-24)18-8-19(26)22-13-21-18/h3-6,8-9,11,13,15H,1-2,7,10,12H2,(H,21,22,26)
• InChIKey: YDNFPABWDFDHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.480673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.130618
• LogD (pH = 7.4): 0.6118141
• Log P: 1.5263296
• Molar Refractivity: 99.2907 cm^3
• Polarizability: 37.237854 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.22
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4