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

• ChemBase ID: 699535
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCOc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-12-15-29-19-9-4-10-23-17-19)16-20-22(28)25-11-14-26(20)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,17,20H,5,8,11-16H2,(H,24,27)(H,25,28)
• InChIKey: WZCLNVKZSKEICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5158891
• LogD (pH = 7.4): 0.969788
• Log P: 1.1411272
• Molar Refractivity: 110.4347 cm^3
• Polarizability: 43.100376 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -2.18
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 10