N-ethyl-2-{4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperazin-1-yl}acetamide

• ChemBase ID: 370230
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-18-15(22)11-20-7-9-21(10-8-20)17(24)13-5-6-14(12(2)3)19-16(13)23/h5-6,12H,4,7-11H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: KGWWWQDGYWOLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-[4-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]acetamide
• Synonyms: N-ethyl-2-{4-[(6-isopropyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9595735
• LogD (pH = 7.4): -0.5754238
• Log P: -0.56727326
• Molar Refractivity: 94.1521 cm^3
• Polarizability: 35.276993 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.07
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5