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

• ChemBase ID: 751370
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCc1occc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCc1ccco1
• InChI: InChI=1S/C21H27N3O3/c25-20(22-11-10-18-9-5-15-27-18)16-19-21(26)23-12-14-24(19)13-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15,19H,4,8,10-14,16H2,(H,22,25)(H,23,26)
• InChIKey: TUQNSHWUBVBTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028304446
• LogD (pH = 7.4): 1.3890474
• Log P: 1.5594295
• Molar Refractivity: 103.9083 cm^3
• Polarizability: 40.18373 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -2.36
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 9