2-methyl-6-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 458001
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)26-17-8-6-15(7-9-17)20(25)23-10-4-5-16(12-23)18-11-19(24)22-14(3)21-18/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H,21,22,24)
• InChIKey: GDWXDRHSOBKNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(4-isopropoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(4-isopropoxybenzoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2793896
• LogD (pH = 7.4): 3.27939
• Log P: 3.279401
• Molar Refractivity: 100.3772 cm^3
• Polarizability: 38.021694 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.94
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4