4-{3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazin-2-one

• ChemBase ID: 518981
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCCN1CC(=O)NCC1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(CCCN2CCNC(=O)C2)cnc1c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-2-26-15-22-13-18(26)21-20(17-7-4-3-5-8-17)24-16-27(21)11-6-10-25-12-9-23-19(28)14-25/h3-5,7-8,13,15-16H,2,6,9-12,14H2,1H3,(H,23,28)
• InChIKey: MDGCQYPHXVLXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazin-2-one
• IUPAC Traditional name: 4-{3-[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]propyl}piperazin-2-one
• Synonyms: 4-[3-(3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)propyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0907203
• LogD (pH = 7.4): 0.6960638
• Log P: 0.8625652
• Molar Refractivity: 109.884 cm^3
• Polarizability: 44.3003 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.61
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7