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

• ChemBase ID: 415463
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)CCO
• InChI: InChI=1S/C17H26N4O3/c1-2-8-20(10-11-22)16(23)12-15-17(24)19-7-9-21(15)13-14-5-3-4-6-18-14/h3-6,15,22H,2,7-13H2,1H3,(H,19,24)
• InChIKey: GUVNHTQGEMYATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9177147
• LogD (pH = 7.4): -0.7444979
• Log P: -0.74177593
• Molar Refractivity: 90.4659 cm^3
• Polarizability: 35.38173 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -0.37
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 8