N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 576125
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(n(ncc1)C1CCN(C(=O)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O4/c1-12(23)21-8-5-14(6-9-21)22-17(4-7-19-22)20-18(24)13-2-3-15-16(10-13)26-11-25-15/h2-4,7,10,14H,5-6,8-9,11H2,1H3,(H,20,24)
• InChIKey: BDASZDNQTXFTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(1-acetylpiperidin-4-yl)pyrazol-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45914522
• LogD (pH = 7.4): 0.45921394
• Log P: 0.4592156
• Molar Refractivity: 105.2374 cm^3
• Polarizability: 35.64694 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.35
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3