3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]piperidin-2-one

• ChemBase ID: 497338
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1(c(c2nc[nH]c2)ncc1)C1C(=O)NCCC1
• Canonical SMILES: C1CCNC(=O)C1n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C11H13N5O/c17-11-9(2-1-3-14-11)16-5-4-13-10(16)8-6-12-7-15-8/h4-7,9H,1-3H2,(H,12,15)(H,14,17)
• InChIKey: QCCIIAQMWOWGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]piperidin-2-one
• IUPAC Traditional name: 3-[2-(1H-imidazol-4-yl)imidazol-1-yl]piperidin-2-one
• Synonyms: 3-(1H,1'H-2,4'-biimidazol-1-yl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31453323
• LogD (pH = 7.4): -0.12016802
• Log P: -0.11692707
• Molar Refractivity: 71.6837 cm^3
• Polarizability: 23.934723 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.48
• LOG S: -0.93
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2