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

• ChemBase ID: 636396
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H28N4O3/c1-15(27)17-7-5-6-8-18(17)20(28)25-13-10-16(11-14-25)26-19(9-12-23-26)24-21(29)22(2,3)4/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,24,29)
• InChIKey: LDFZRSUJXIVYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.375024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.193092
• LogD (pH = 7.4): 2.1931648
• Log P: 2.193166
• Molar Refractivity: 123.5757 cm^3
• Polarizability: 42.198082 Å^3
• Polar Surface Area: 84.3 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: 1.11
• LOG S: -5.52
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5