2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase ID: 400197
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-21(24-12-10-19-8-4-11-23-17-19)16-20-22(28)25-13-15-26(20)14-5-9-18-6-2-1-3-7-18/h1-9,11,17,20H,10,12-16H2,(H,24,27)(H,25,28)/b9-5+
• InChIKey: UWDJZVPAYJZOOT-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-[2-(3-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.51

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.038543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6022048
• LogD (pH = 7.4): 1.3645341
• Log P: 1.3868978
• Molar Refractivity: 110.2127 cm^3
• Polarizability: 42.327835 Å^3
• Polar Surface Area: 74.33 Å^2