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

• ChemBase ID: 684313
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C23H31N3O2/c27-22(24-14-13-20-10-5-2-6-11-20)18-21-23(28)25-15-17-26(21)16-7-12-19-8-3-1-4-9-19/h1,3-4,7-10,12,21H,2,5-6,11,13-18H2,(H,24,27)(H,25,28)/b12-7+
• InChIKey: WZBRDTDAECZTFF-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.215965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9729536
• LogD (pH = 7.4): 2.6456978
• Log P: 2.6667545
• Molar Refractivity: 114.275 cm^3
• Polarizability: 43.718567 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: 4.24
• LOG S: -3.4
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8