1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 854226
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(C(=O)N1CC(c2ncc[nH]2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-18-8-3-5-12(18)13(20)15(21)19-9-2-4-11(10-19)14-16-6-7-17-14/h3,5-8,11H,2,4,9-10H2,1H3,(H,16,17)
• InChIKey: DMPAPYXQXDTOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.028643534
• LogD (pH = 7.4): 0.74193645
• Log P: 0.78466266
• Molar Refractivity: 78.442 cm^3
• Polarizability: 29.65238 Å^3
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.06
• LOG S: -1.69
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3