N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase ID: 563424
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c29-18-22-10-9-21(31-22)17-27-15-12-20(13-16-27)28-23(11-14-25-28)26-24(30)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-11,14,20,29H,4,7-8,12-13,15-18H2,(H,26,30)
• InChIKey: BZLGPLVQZAXIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide
• IUPAC Traditional name: N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-4-phenylbutanamide
• Synonyms: N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.313496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.023442494
• LogD (pH = 7.4): 1.7372847
• Log P: 2.4157617
• Molar Refractivity: 132.1496 cm^3
• Polarizability: 45.976105 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.14
• LOG S: -5.62
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 9