1-{2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 388322
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(C2CN(C(=O)Cn3ccc(=O)cc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-20-8-11-25(12-9-20)16-21(28)26-10-4-7-18(15-26)22-19(14-23-24-22)13-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,14,18H,4,7,10,13,15-16H2,(H,23,24)
• InChIKey: DGLDCVQEFKVIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3258436
• LogD (pH = 7.4): 2.3259623
• Log P: 2.3259637
• Molar Refractivity: 110.6772 cm^3
• Polarizability: 41.067204 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.71
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5