4-(3-methylbut-2-en-1-yl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 551987
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: C(C(=O)N1OCCCC1)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCCCO1)C
• InChI: InChI=1S/C15H25N3O3/c1-12(2)5-8-17-9-6-16-15(20)13(17)11-14(19)18-7-3-4-10-21-18/h5,13H,3-4,6-11H2,1-2H3,(H,16,20)
• InChIKey: MZOMVDZKPUYFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbut-2-en-1-yl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-(3-methylbut-2-en-1-yl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3-methyl-2-buten-1-yl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4826
• LogD (pH = 7.4): 0.36407477
• Log P: 0.3988696
• Molar Refractivity: 80.9769 cm^3
• Polarizability: 31.31661 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -0.6
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4