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

• ChemBase ID: 581262
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(C(=O)N2CCC(n3ncc(c3)C)(C(=O)O)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C17H22N4O4/c1-4-13-19-12(3)14(25-13)15(22)20-7-5-17(6-8-20,16(23)24)21-10-11(2)9-18-21/h9-10H,4-8H2,1-3H3,(H,23,24)
• InChIKey: SFQMAQKYVPVCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7590778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2047665
• LogD (pH = 7.4): -2.739021
• Log P: 0.44457594
• Molar Refractivity: 100.7658 cm^3
• Polarizability: 33.64827 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: -0.38
• LOG S: -2.71
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4