1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase ID: 671722
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(C(=O)N2CC(O)CCC2)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O5/c1-12(21)13-4-2-6-15(8-13)24-11-16-9-17(19-25-16)18(23)20-7-3-5-14(22)10-20/h2,4,6,8-9,14,22H,3,5,7,10-11H2,1H3
• InChIKey: ILPIAHCPQHSOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• Synonyms: 1-[3-({3-[(3-hydroxy-1-piperidinyl)carbonyl]-5-isoxazolyl}methoxy)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.841547
• LogD (pH = 7.4): 0.84154695
• Log P: 0.841547
• Molar Refractivity: 90.8594 cm^3
• Polarizability: 34.17462 Å^3
• Polar Surface Area: 92.87 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: 0.66
• LOG S: -3.51
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 5