4-[2-(1H-imidazol-1-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase ID: 775006
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: N1(C(=O)CN(C(=O)Cn2cncc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cn1cncc1
• InChI: InChI=1S/C16H18N4O2/c1-13-4-2-3-5-14(13)20-9-8-19(11-16(20)22)15(21)10-18-7-6-17-12-18/h2-7,12H,8-11H2,1H3
• InChIKey: HXLZAIKIAFWAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-1-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(imidazol-1-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• Synonyms: 4-(1H-imidazol-1-ylacetyl)-1-(2-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299361
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.20871769
• LogD (pH = 7.4): 0.2557158
• Log P: 0.3150924
• Molar Refractivity: 82.1597 cm^3
• Polarizability: 31.23995 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.8
• LOG S: -2.06
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3