2-({4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase ID: 547220
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H21N5O3/c19-11-13-3-1-2-4-14(13)12-22-7-9-23(10-8-22)16(24)6-5-15-17(25)21-18(26)20-15/h1-4,15H,5-10,12H2,(H2,20,21,25,26)
• InChIKey: YXXUIVGTMYEZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile
• Synonyms: 2-({4-[3-(2,5-dioxo-4-imidazolidinyl)propanoyl]-1-piperazinyl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6379795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5956514
• LogD (pH = 7.4): -0.17811036
• Log P: -0.16650853
• Molar Refractivity: 94.3303 cm^3
• Polarizability: 36.154964 Å^3
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.72
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 5