1-(dimethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 741531
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)nc(oc1C)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-6-8-16(9-7-13)18-11-22-24-20(18)17-5-4-10-25(12-17)21(26)19-14(2)27-15(3)23-19/h6-9,11,17H,4-5,10,12H2,1-3H3,(H,22,24)
• InChIKey: IEODGUQBOZRKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5411637
• LogD (pH = 7.4): 2.5412292
• Log P: 2.54123
• Molar Refractivity: 105.3637 cm^3
• Polarizability: 40.267536 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.18
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3