N-{1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 333014
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(C)(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H28N4O3/c1-21(2,3)20(27)24-13-10-15(11-14-24)25-18(9-12-22-25)23-19(26)16-7-5-6-8-17(16)28-4/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: LIUMOMGTHZBMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4777765
• LogD (pH = 7.4): 2.477846
• Log P: 2.4778473
• Molar Refractivity: 119.6361 cm^3
• Polarizability: 41.17129 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -4.57
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4