1-[2-(1H-imidazol-2-yl)benzoyl]-3-phenylpiperazine

• ChemBase ID: 561587
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c25-20(17-9-5-4-8-16(17)19-22-10-11-23-19)24-13-12-21-18(14-24)15-6-2-1-3-7-15/h1-11,18,21H,12-14H2,(H,22,23)
• InChIKey: XPTLFCOEHLGQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-phenylpiperazine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-phenylpiperazine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-phenylpiperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.354394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15398607
• LogD (pH = 7.4): 2.1905463
• Log P: 2.4258504
• Molar Refractivity: 108.0244 cm^3
• Polarizability: 38.01565 Å^3
• Polar Surface Area: 61.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -2.13
• Polar Surface Area: 61.02 Å^2