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

• ChemBase ID: 663875
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O2/c26-25(30)20-10-6-12-28(15-20)16-21-17-29(14-18-7-2-1-3-8-18)27-24(21)23-13-19-9-4-5-11-22(19)31-23/h1-5,7-9,11,13,17,20H,6,10,12,14-16H2,(H2,26,30)
• InChIKey: XRXMVPVBVPXAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.177912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44120315
• LogD (pH = 7.4): 2.0691066
• Log P: 3.6012514
• Molar Refractivity: 131.6496 cm^3
• Polarizability: 48.78275 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -3.91
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6