3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 729455
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(C(N2CCOCC2)C)CC1)O
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H27N3O4/c1-13(19-8-10-23-11-9-19)14-4-6-20(7-5-14)17(22)3-2-15-12-16(21)18-24-15/h12-14H,2-11H2,1H3,(H,18,21)
• InChIKey: BSHFSKWDVAXKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 5-(3-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.966641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9200404
• LogD (pH = 7.4): -0.40421927
• Log P: -0.39213648
• Molar Refractivity: 91.1125 cm^3
• Polarizability: 34.721313 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.09
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5