2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 558927
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCCc1cccnc1)C
• InChI: InChI=1S/C18H28N4O2/c1-14(2)13-22-10-9-21-18(24)16(22)11-17(23)20-8-4-6-15-5-3-7-19-12-15/h3,5,7,12,14,16H,4,6,8-11,13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: YDECLGFTHAJJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[3-(3-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2740144
• LogD (pH = 7.4): 0.4242153
• Log P: 0.7413808
• Molar Refractivity: 93.6267 cm^3
• Polarizability: 36.584686 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -1.39
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7