N-(piperidin-4-yl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 532183
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CCNCC1
• Canonical SMILES: CC(c1onc(c1)C(=O)NC1CCNCC1)C
• InChI: InChI=1S/C12H19N3O2/c1-8(2)11-7-10(15-17-11)12(16)14-9-3-5-13-6-4-9/h7-9,13H,3-6H2,1-2H3,(H,14,16)
• InChIKey: BHIYUIUDXIJUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-(piperidin-4-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-4-piperidinyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.520413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6914241
• LogD (pH = 7.4): -2.0070207
• Log P: 0.52877265
• Molar Refractivity: 65.4048 cm^3
• Polarizability: 24.634874 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.05
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2