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

• ChemBase ID: 816687
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-15(2)21-20(23-14-28-21)22(27)26-10-6-9-17(13-26)19-18(12-24-25-19)11-16-7-4-3-5-8-16/h3-5,7-8,12,14-15,17H,6,9-11,13H2,1-2H3,(H,24,25)
• InChIKey: RLVSDHSIOSHTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2366877
• LogD (pH = 7.4): 3.2368064
• Log P: 3.2368078
• Molar Refractivity: 109.4784 cm^3
• Polarizability: 40.837025 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.93
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5