1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 646095
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(Cc2onc(c2)CC)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-3-14-10-16(25-20-14)12-21-8-6-18(7-9-21,17(22)23)24-15-5-4-13(2)19-11-15/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,22,23)
• InChIKey: JEYUPTOKSSPYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-[(3-ethylisoxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0983078
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5490539
• LogD (pH = 7.4): -1.5555756
• Log P: -1.4580292
• Molar Refractivity: 91.6818 cm^3
• Polarizability: 35.296665 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: 7
• H Donor: 1
• Log P: 1.66
• LOG S: -5.21
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6