4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase ID: 481030
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2ccncc2)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H21N5O2/c1-23(13-17-6-8-22-9-7-17)14-19(26)24-10-11-25(20(27)15-24)18-4-2-16(12-21)3-5-18/h2-9H,10-11,13-15H2,1H3
• InChIKey: RQJUEPZXVJRACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• Synonyms: 4-{4-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299448
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8149679
• LogD (pH = 7.4): 0.21821588
• Log P: 0.2762855
• Molar Refractivity: 101.3744 cm^3
• Polarizability: 38.788723 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -1.75
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 5