3-(4-benzyl-1H-pyrazol-5-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase ID: 683082
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-19(15(2)27-24-14)21(26)25-10-6-9-17(13-25)20-18(12-22-23-20)11-16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: BOJVELGQMFJTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5173569
• LogD (pH = 7.4): 2.517485
• Log P: 2.5174866
• Molar Refractivity: 106.1789 cm^3
• Polarizability: 38.919598 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.45
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4