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

• ChemBase ID: 606937
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)CC
• InChI: InChI=1S/C16H24N4O3/c1-2-19(8-9-21)15(22)10-14-16(23)18-6-7-20(14)12-13-4-3-5-17-11-13/h3-5,11,14,21H,2,6-10,12H2,1H3,(H,18,23)
• InChIKey: MLCBUXUNSAMWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9087038
• LogD (pH = 7.4): -1.3600613
• Log P: -1.3457702
• Molar Refractivity: 86.4641 cm^3
• Polarizability: 33.545418 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.03
• LOG S: 0.19
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 7