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

• ChemBase ID: 400924
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2c3OCOc3ccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H28N4O3/c1-21(2,3)20(26)23-18-7-10-22-25(18)16-8-11-24(12-9-16)13-15-5-4-6-17-19(15)28-14-27-17/h4-7,10,16H,8-9,11-14H2,1-3H3,(H,23,26)
• InChIKey: LRTAZQBIDYVYEI-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}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(1,3-benzodioxol-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55635524
• LogD (pH = 7.4): 2.3019013
• Log P: 2.9021564
• Molar Refractivity: 118.6107 cm^3
• Polarizability: 41.37164 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: 2.33
• LOG S: -4.34
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5