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

• ChemBase ID: 465850
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: c1(n(ncc1)C1CCN(Cc2c3OCOc3ccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H24N4O5/c29-24(16-4-5-19-21(12-16)32-14-30-19)26-22-6-9-25-28(22)18-7-10-27(11-8-18)13-17-2-1-3-20-23(17)33-15-31-20/h1-6,9,12,18H,7-8,10-11,13-15H2,(H,26,29)
• InChIKey: XYOUVVRIVYNHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112349
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.23503841
• LogD (pH = 7.4): 1.9804263
• Log P: 2.5800278
• Molar Refractivity: 131.3457 cm^3
• Polarizability: 46.068325 Å^3
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.22
• LOG S: -4.15
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 5