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

• ChemBase ID: 683815
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2OCCC2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C1CCCO1
• InChI: InChI=1S/C21H24N4O5/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/h3-5,8,12,15,17H,1-2,6-7,9-11,13H2,(H,23,26)
• InChIKey: WOHZKOMHSUPETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9027775
• LogD (pH = 7.4): 0.90284616
• Log P: 0.9028478
• Molar Refractivity: 118.9771 cm^3
• Polarizability: 41.15493 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.39
• LOG S: -3.43
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4