ethyl 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 443334
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H21N3O4/c1-2-22-16(21)15-12-24-17(19-15)20-9-5-7-14(10-20)23-11-13-6-3-4-8-18-13/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
• InChIKey: VVMDOFIHQDIZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[3-(2-pyridinylmethoxy)-1-piperidinyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4522884
• LogD (pH = 7.4): 2.4603245
• Log P: 2.260428
• Molar Refractivity: 87.2594 cm^3
• Polarizability: 33.481113 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.9
• LOG S: -1.08
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7