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

• ChemBase ID: 767902
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C1(NC(=O)CC2C(=O)NCCN2C/C=C/c2ccccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1N(C/C=C/c2ccccc2)CCNC1=O
• InChI: InChI=1S/C24H27N3O2/c28-22(26-24(13-14-24)20-11-5-2-6-12-20)18-21-23(29)25-15-17-27(21)16-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18H2,(H,25,29)(H,26,28)/b10-7+
• InChIKey: WBTNXKPFBXAIII-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.796672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.103406
• LogD (pH = 7.4): 2.689136
• Log P: 2.7052422
• Molar Refractivity: 114.7154 cm^3
• Polarizability: 44.346073 Å^3
• Polar Surface Area: 61.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -3.44
• Polar Surface Area: 61.44 Å^2