1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 852425
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1)C(=O)c1cnccc1
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-21(17-8-4-10-23-13-17)22(28)26-11-5-9-18(15-26)20-19(14-24-25-20)12-16-6-2-1-3-7-16/h1-4,6-8,10,13-14,18H,5,9,11-12,15H2,(H,24,25)
• InChIKey: MMCUIQGVQXCLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.460482
• LogD (pH = 7.4): 2.4639513
• Log P: 2.463996
• Molar Refractivity: 107.7803 cm^3
• Polarizability: 40.606915 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.59
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5