6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 328635
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: c1(nc(c(o1)C)CN1CC(c2cc(ncn2)O)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-13-18(24-20(27-13)15-6-2-3-7-16(15)21)11-25-8-4-5-14(10-25)17-9-19(26)23-12-22-17/h2-3,6-7,9,12,14H,4-5,8,10-11H2,1H3,(H,22,23,26)
• InChIKey: YMCTYFVBZKPNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 6-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6849154
• LogD (pH = 7.4): 3.3280725
• Log P: 3.6907437
• Molar Refractivity: 115.0364 cm^3
• Polarizability: 40.41642 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -2.43
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4