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

• ChemBase ID: 522962
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccccc1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O3/c28-23(18-6-7-20-21(14-18)30-16-29-20)25-22-8-11-24-27(22)19-9-12-26(13-10-19)15-17-4-2-1-3-5-17/h1-8,11,14,19H,9-10,12-13,15-16H2,(H,25,28)
• InChIKey: ODXLSAOQCAVKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07899447
• LogD (pH = 7.4): 1.6218996
• Log P: 2.9567945
• Molar Refractivity: 125.5788 cm^3
• Polarizability: 43.569344 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -4.41
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5