5-acetyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 758037
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-14-18(15(2)28)12-19(22(29)25-14)23(30)27-10-8-17(9-11-27)21-20(13-24-26-21)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3,(H,24,26)(H,25,29)
• InChIKey: SZGQYJANCCMLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-6-methyl-3-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-acetyl-6-methyl-3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2758379
• LogD (pH = 7.4): 1.2752867
• Log P: 1.2759125
• Molar Refractivity: 116.6683 cm^3
• Polarizability: 44.412872 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -3.23
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 4