2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 835390
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-25-19-10-6-4-8-17(19)23-20(25)14-24-11-12-26(21(27)15-24)18-9-5-3-7-16(18)13-22/h3-10H,2,11-12,14-15H2,1H3
• InChIKey: OGMBTZSKCJXOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.49722
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.190116
• LogD (pH = 7.4): 2.3136446
• Log P: 2.3154738
• Molar Refractivity: 103.7139 cm^3
• Polarizability: 40.886364 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -5.15
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 4