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

• ChemBase ID: 479450
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-9-10-19(21(27)24-15)22(28)26-11-5-8-17(14-26)20-18(13-23-25-20)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,17H,5,8,11-12,14H2,1H3,(H,23,25)(H,24,27)
• InChIKey: FAUBGDLQNWXUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9972358
• LogD (pH = 7.4): 1.9971857
• Log P: 1.9973586
• Molar Refractivity: 111.6202 cm^3
• Polarizability: 41.067204 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.45
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4