2-phenyl-N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 492396
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-2-18-32-24-11-7-6-10-22(24)20-29-16-13-23(14-17-29)30-25(12-15-27-30)28-26(31)19-21-8-4-3-5-9-21/h2-12,15,23H,1,13-14,16-20H2,(H,28,31)
• InChIKey: APFGPVQDIDUJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-phenyl-N-[2-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• Synonyms: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2686071
• LogD (pH = 7.4): 3.0426524
• Log P: 3.8873048
• Molar Refractivity: 139.4892 cm^3
• Polarizability: 48.93787 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -5.94
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9