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

• ChemBase ID: 439378
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-31-19-23-11-10-22(32-23)18-28-16-13-21(14-17-28)29-24(12-15-26-29)27-25(30)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,21H,5,8-9,13-14,16-19H2,1H3,(H,27,30)
• InChIKey: INEXSTLAVJTVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6200178
• LogD (pH = 7.4): 2.3807008
• Log P: 3.0588882
• Molar Refractivity: 136.9008 cm^3
• Polarizability: 47.888763 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -6.04
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 9