1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 700373
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1[nH]ccn1)C
• InChI: InChI=1S/C14H18N4O2/c1-9-12(10(2)20-17-9)14(19)18-7-3-11(4-8-18)13-15-5-6-16-13/h5-6,11H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: TXAMTLJGAMZBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52725303
• LogD (pH = 7.4): 0.19576503
• Log P: 0.24101202
• Molar Refractivity: 75.3047 cm^3
• Polarizability: 27.616516 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -1.76
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2