N-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 448588
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCOc4ccccc4)ccn3)CC2)c(occ1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccoc1C)CCOc1ccccc1
• InChI: InChI=1S/C23H26N4O4/c1-17-20(10-15-30-17)23(29)26-13-8-18(9-14-26)27-21(7-12-24-27)25-22(28)11-16-31-19-5-3-2-4-6-19/h2-7,10,12,15,18H,8-9,11,13-14,16H2,1H3,(H,25,28)
• InChIKey: AMCVAPBBVGXPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[1-(2-methyl-3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9296309
• LogD (pH = 7.4): 1.9297041
• Log P: 1.9297053
• Molar Refractivity: 127.7951 cm^3
• Polarizability: 43.70743 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -5.92
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7