4-[(2-methylpyridin-3-yl)oxy]-1-(1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 602301
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)nocc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1nocc1)Oc1cccnc1C
• InChI: InChI=1S/C16H17N3O5/c1-11-13(3-2-7-17-11)24-16(15(21)22)5-8-19(9-6-16)14(20)12-4-10-23-18-12/h2-4,7,10H,5-6,8-9H2,1H3,(H,21,22)
• InChIKey: NZBWJNJYIMOLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyridin-3-yl)oxy]-1-(1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-methylpyridin-3-yl)oxy]-1-(1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(isoxazol-3-ylcarbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4668953
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4869485
• LogD (pH = 7.4): -2.8126996
• Log P: -1.3431565
• Molar Refractivity: 82.543 cm^3
• Polarizability: 31.28406 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.65
• LOG S: -2.37
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 4