N-(3-ethoxypropyl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 391043
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOCC)Cc1cnccc1
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C17H26N4O3/c1-2-24-10-4-7-19-16(22)11-15-17(23)20-8-9-21(15)13-14-5-3-6-18-12-14/h3,5-6,12,15H,2,4,7-11,13H2,1H3,(H,19,22)(H,20,23)
• InChIKey: SBPYFBBOZQFWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(3-ethoxypropyl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(3-ethoxypropyl)-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4547201
• LogD (pH = 7.4): -0.8818223
• Log P: -0.86636007
• Molar Refractivity: 91.184 cm^3
• Polarizability: 35.451878 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -0.62
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7