N-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutan-2-yl)acetamide

• ChemBase ID: 742289
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CC(NC(=O)C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)NC(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-6-18(11-14)19-13-22-24-21(19)17-7-9-25(10-8-17)20(27)12-15(2)23-16(3)26/h4-6,11,13,15,17H,7-10,12H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: KMGMUUJNRRROAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutan-2-yl)acetamide
• IUPAC Traditional name: N-(4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-oxobutan-2-yl)acetamide
• Synonyms: N-(1-methyl-3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.543369
• LogD (pH = 7.4): 1.5434347
• Log P: 1.5434357
• Molar Refractivity: 106.7859 cm^3
• Polarizability: 41.79467 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.75
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5