1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 794916
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(onc2CC)C)CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H20N4O4/c1-3-12-13(11(2)24-18-12)14(21)19-9-5-16(6-10-19,15(22)23)20-8-4-7-17-20/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: RJKFFZYBPGKKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.722553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1765847
• LogD (pH = 7.4): -2.6896117
• Log P: 0.49915951
• Molar Refractivity: 97.2887 cm^3
• Polarizability: 31.894356 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.1
• LOG S: -2.85
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4