{5-methyl-3-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-oxazol-4-yl}methanol

• ChemBase ID: 443023
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-10-13(9-21)15(19-23-10)16(22)20-7-4-12(5-8-20)14-3-6-17-11(2)18-14/h3,6,12,21H,4-5,7-9H2,1-2H3
• InChIKey: MRUXKCKHUXYANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-methyl-3-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-oxazol-4-yl}methanol
• IUPAC Traditional name: {5-methyl-3-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-oxazol-4-yl}methanol
• Synonyms: (5-methyl-3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}isoxazol-4-yl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -2.15
• LOG S: -0.98
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 85.6418 cm^3
• Polarizability: 31.497152 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.636734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46805125
• LogD (pH = 7.4): 0.4683519
• Log P: 0.46835598