6-[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 643923
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C18H18N4O3/c1-11-21-14-5-4-12(7-16(14)25-11)18(24)22-6-2-3-13(9-22)15-8-17(23)20-10-19-15/h4-5,7-8,10,13H,2-3,6,9H2,1H3,(H,19,20,23)
• InChIKey: KDKSMHRUTYBFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6652756
• LogD (pH = 7.4): 1.6652637
• Log P: 1.6652842
• Molar Refractivity: 91.228 cm^3
• Polarizability: 35.323986 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -2.35
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 2