1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 619871
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c24-23(28)17-5-4-10-26(12-17)13-18-14-27(19-6-2-1-3-7-19)25-22(18)16-8-9-20-21(11-16)30-15-29-20/h1-3,6-9,11,14,17H,4-5,10,12-13,15H2,(H2,24,28)
• InChIKey: SUKKHFVHJGQEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.991867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.074979596
• LogD (pH = 7.4): 1.5576328
• Log P: 3.0788457
• Molar Refractivity: 113.5436 cm^3
• Polarizability: 45.719215 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -2.57
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5