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

• ChemBase ID: 834308
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H20N4O4/c1-3-12-18-11(2)13(24-12)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: FLVIKMZBTWXYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.659058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8182627
• LogD (pH = 7.4): -3.294109
• Log P: -0.0896539
• Molar Refractivity: 95.7246 cm^3
• Polarizability: 31.897346 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: -0.84
• LOG S: -2.22
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4