N-methyl-2-{1-[(2E)-2-methylpent-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 519768
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C/C(=C/CC)/C
• Canonical SMILES: CC/C=C(/CN1CCNC(=O)C1CC(=O)NC)\C
• InChI: InChI=1S/C13H23N3O2/c1-4-5-10(2)9-16-7-6-15-13(18)11(16)8-12(17)14-3/h5,11H,4,6-9H2,1-3H3,(H,14,17)(H,15,18)/b10-5+
• InChIKey: CBNDXYRKBFYHJU-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{1-[(2E)-2-methylpent-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{1-[(2E)-2-methylpent-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-methyl-2-{1-[(2E)-2-methylpent-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2381638
• LogD (pH = 7.4): -0.030783076
• Log P: 0.06286182
• Molar Refractivity: 71.79 cm^3
• Polarizability: 27.65237 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.15
• LOG S: -2.49
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5