N-{1-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 844551
• Molecular Formular: C21H20N4O5
• Molecular Mass: 408.4073
• Monoisotopic Mass: 408.14336976
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2occc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H20N4O5/c26-20(14-3-4-16-18(12-14)30-13-29-16)23-19-5-8-22-25(19)15-6-9-24(10-7-15)21(27)17-2-1-11-28-17/h1-5,8,11-12,15H,6-7,9-10,13H2,(H,23,26)
• InChIKey: KJGNZEKFUWXIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1
• Log P: 0.47
• LOG S: -4.88

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.112344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3735664
• LogD (pH = 7.4): 1.373635
• Log P: 1.3736367
• Molar Refractivity: 118.2988 cm^3
• Polarizability: 40.086422 Å^3
• Polar Surface Area: 98.83 Å^2