N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 349675
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-2-25(16-17-27-14-7-11-24-27)21(28)18-20-22(29)23-12-15-26(20)13-6-10-19-8-4-3-5-9-19/h3-5,7-9,11,14,20H,2,6,10,12-13,15-18H2,1H3,(H,23,29)
• InChIKey: MTSJFUMELFSVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(pyrazol-1-yl)ethyl]acetamide
• Synonyms: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04451939
• LogD (pH = 7.4): 1.3606043
• Log P: 1.524815
• Molar Refractivity: 124.6771 cm^3
• Polarizability: 43.810165 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -2.35
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 9