2-[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 777810
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)C(C)C)CC(=O)N1CCNCC1
• Canonical SMILES: CC(c1n(cnc1c1ccccc1)CC(=O)N1CCNCC1)C
• InChI: InChI=1S/C18H24N4O/c1-14(2)18-17(15-6-4-3-5-7-15)20-13-22(18)12-16(23)21-10-8-19-9-11-21/h3-7,13-14,19H,8-12H2,1-2H3
• InChIKey: QIRWAHQRNKLOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(5-isopropyl-4-phenylimidazol-1-yl)-1-(piperazin-1-yl)ethanone
• Synonyms: 1-[(5-isopropyl-4-phenyl-1H-imidazol-1-yl)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0474864
• LogD (pH = 7.4): 1.2019776
• Log P: 1.7810485
• Molar Refractivity: 91.2746 cm^3
• Polarizability: 36.613556 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.56
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4