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

• ChemBase ID: 503969
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2noc(c2)CC)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H18N4O4/c1-2-11-10-12(17-23-11)13(20)18-8-4-15(5-9-18,14(21)22)19-7-3-6-16-19/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,21,22)
• InChIKey: MQRPNDMDGUKGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5686502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2527418
• LogD (pH = 7.4): -2.67111
• Log P: 0.54650307
• Molar Refractivity: 92.2223 cm^3
• Polarizability: 30.150154 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: -0.56
• LOG S: -2.35
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4