2-{4-[(1-ethyl-1H-indol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 502459
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: N1(C(=O)CN(Cc2cc3c(n(cc3)CC)cc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C22H22N4O/c1-2-25-10-9-18-13-17(7-8-20(18)25)15-24-11-12-26(22(27)16-24)21-6-4-3-5-19(21)14-23/h3-10,13H,2,11-12,15-16H2,1H3
• InChIKey: IIEIDWZUADPZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-indol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[(1-ethylindol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(1-ethyl-1H-indol-5-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.500364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.522691
• LogD (pH = 7.4): 3.0418475
• Log P: 3.054811
• Molar Refractivity: 106.5629 cm^3
• Polarizability: 41.79213 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.74
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 4