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

• ChemBase ID: 321212
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCc1sccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c25-20(22-11-10-18-9-5-15-27-18)16-19-21(26)23-12-14-24(19)13-4-8-17-6-2-1-3-7-17/h1-9,15,19H,10-14,16H2,(H,22,25)(H,23,26)/b8-4+
• InChIKey: KMXPFSMSIFHLPF-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8236504
• LogD (pH = 7.4): 2.496394
• Log P: 2.5174515
• Molar Refractivity: 109.3699 cm^3
• Polarizability: 41.87539 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -3.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8