1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 747970
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-21-10-6-12-26(17-21)15-20-16-27(14-18-7-2-1-3-8-18)25-24(20)23-13-19-9-4-5-11-22(19)29-23/h1-5,7-9,11,13,16,21,28H,6,10,12,14-15,17H2
• InChIKey: NZEIYLCDWYXLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1163447
• LogD (pH = 7.4): 2.8745584
• Log P: 3.9546385
• Molar Refractivity: 125.103 cm^3
• Polarizability: 46.374645 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.37
• LOG S: -5.05
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 5