3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 774595
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1onc(c1)O
• InChI: InChI=1S/C17H21N3O4/c21-16-9-14(24-19-16)5-6-17(22)20-8-2-4-15(11-20)23-12-13-3-1-7-18-10-13/h1,3,7,9-10,15H,2,4-6,8,11-12H2,(H,19,21)
• InChIKey: AUZLEIUJQCTGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 5-{3-oxo-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.016431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83998483
• LogD (pH = 7.4): -0.29658774
• Log P: 0.82058984
• Molar Refractivity: 88.0605 cm^3
• Polarizability: 33.41099 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.61
• LOG S: -0.84
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6