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

• ChemBase ID: 755738
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-19(16-25-11-10-22-20(25)17-6-2-1-3-7-17)24-14-12-23(13-15-24)18-8-4-5-9-21-18/h1-11H,12-16H2
• InChIKey: RAICGDSTFSBVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.90724444
• LogD (pH = 7.4): 2.2760198
• Log P: 2.33664
• Molar Refractivity: 111.4165 cm^3
• Polarizability: 38.772575 Å^3
• Polar Surface Area: 54.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -2.95
• Polar Surface Area: 54.26 Å^2