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

• ChemBase ID: 353690
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-22(20-14-21(28-25-20)17-6-7-17)26-10-8-16(9-11-26)19-13-18(23-24-19)12-15-4-2-1-3-5-15/h1-5,13-14,16-17H,6-12H2,(H,23,24)
• InChIKey: CKXMAKDOOXVKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0276155
• LogD (pH = 7.4): 3.028089
• Log P: 3.0280952
• Molar Refractivity: 108.0838 cm^3
• Polarizability: 40.112713 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.582343

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.63
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5