1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase ID: 340863
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O2/c1-13-6-8-16(9-7-13)19-20-18(15(3)23-19)12-21-10-4-5-17(11-21)14(2)22/h6-9,17H,4-5,10-12H2,1-3H3
• InChIKey: DITNPLNWQDQLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethanone
• Synonyms: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.802538
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2821565
• LogD (pH = 7.4): 2.9025948
• Log P: 3.2344024
• Molar Refractivity: 101.8594 cm^3
• Polarizability: 35.716084 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.39
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4