6-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 674383
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: N1(C(=O)c2cocc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C15H17N3O3/c1-10-16-13(7-14(19)17-10)11-3-2-5-18(8-11)15(20)12-4-6-21-9-12/h4,6-7,9,11H,2-3,5,8H2,1H3,(H,16,17,19)
• InChIKey: MXNZZNZHBVUTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(furan-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(3-furoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8951638
• LogD (pH = 7.4): 1.8951643
• Log P: 1.8951751
• Molar Refractivity: 77.26 cm^3
• Polarizability: 28.739391 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -2.38
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 2