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

• ChemBase ID: 718611
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCCc1cccnc1
• InChI: InChI=1S/C23H28N4O2/c28-22(25-13-5-10-20-9-4-12-24-18-20)17-21-23(29)26-14-16-27(21)15-6-11-19-7-2-1-3-8-19/h1-4,6-9,11-12,18,21H,5,10,13-17H2,(H,25,28)(H,26,29)/b11-6+
• InChIKey: IOOMRHDVKBRHAE-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0452094
• LogD (pH = 7.4): 1.8090777
• Log P: 1.8314664
• Molar Refractivity: 114.8137 cm^3
• Polarizability: 44.171062 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -2.89
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9