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

• ChemBase ID: 671548
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O3/c25-24(29)19-7-4-10-27(13-19)14-20-15-28(12-17-5-2-1-3-6-17)26-23(20)18-8-9-21-22(11-18)31-16-30-21/h1-3,5-6,8-9,11,15,19H,4,7,10,12-14,16H2,(H2,25,29)
• InChIKey: QYMDKKFNSBISMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.025486639
• LogD (pH = 7.4): 1.6815158
• Log P: 3.1453605
• Molar Refractivity: 128.6979 cm^3
• Polarizability: 46.796463 Å^3
• Polar Surface Area: 82.61 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: 2.92
• LOG S: -2.52
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6