N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 860603
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc3c(c2)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H24N4O4/c27-21(16-8-12-29-14-16)24-20-5-9-23-26(20)17-6-10-25(11-7-17)22(28)19-13-15-3-1-2-4-18(15)30-19/h1-5,9,13,16-17H,6-8,10-12,14H2,(H,24,27)
• InChIKey: UDBDICMUPICOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0473773
• LogD (pH = 7.4): 1.04745
• Log P: 1.0474513
• Molar Refractivity: 122.1848 cm^3
• Polarizability: 42.815525 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -5.62
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4