N-[3-(1H-pyrazol-1-yl)phenyl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 481355
• Molecular Formular: C25H26N6O
• Molecular Mass: 426.51354
• Monoisotopic Mass: 426.21680948
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cc(n4nccc4)ccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)n1cccn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H26N6O/c32-25(28-22-8-2-10-24(17-22)31-15-5-12-27-31)21-7-3-13-29(19-21)18-20-6-1-9-23(16-20)30-14-4-11-26-30/h1-2,4-6,8-12,14-17,21H,3,7,13,18-19H2,(H,28,32)
• InChIKey: KECQZCQJOWNRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)phenyl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)phenyl]-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[3-(1H-pyrazol-1-yl)benzyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53844005
• LogD (pH = 7.4): 2.122279
• Log P: 3.7495997
• Molar Refractivity: 127.8293 cm^3
• Polarizability: 48.98423 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.29
• LOG S: -5.99
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6