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

• ChemBase ID: 676948
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC
• Canonical SMILES: CCNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C17H25N3O2/c1-2-18-16(21)13-15-17(22)19-10-12-20(15)11-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,18,21)(H,19,22)
• InChIKey: IGGMFCGQUCHLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5161769
• LogD (pH = 7.4): 0.9012016
• Log P: 1.071558
• Molar Refractivity: 86.788 cm^3
• Polarizability: 33.722836 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -2.03
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7