N-{1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 758852
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cocc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C22H24N4O4/c1-29-20(16-5-3-2-4-6-16)21(27)24-19-7-11-23-26(19)18-8-12-25(13-9-18)22(28)17-10-14-30-15-17/h2-7,10-11,14-15,18,20H,8-9,12-13H2,1H3,(H,24,27)
• InChIKey: AYSTXZOVXBOPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7384658
• LogD (pH = 7.4): 1.7385327
• Log P: 1.7385355
• Molar Refractivity: 122.7952 cm^3
• Polarizability: 41.954224 Å^3
• Polar Surface Area: 89.6 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: 0.69
• LOG S: -4.98
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5