3-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase ID: 418628
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(N2CCN(C/C=C(/CCC=C(C)C)\C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: C/C(=C\CN1CCN(CC1)c1ncc[nH]c1=O)/CCC=C(C)C
• InChI: InChI=1S/C18H28N4O/c1-15(2)5-4-6-16(3)7-10-21-11-13-22(14-12-21)17-18(23)20-9-8-19-17/h5,7-9H,4,6,10-14H2,1-3H3,(H,20,23)/b16-7+
• InChIKey: CWCPUSXDRPNOGR-FRKPEAEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperazin-1-yl}pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4629345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22458383
• LogD (pH = 7.4): 1.8691999
• Log P: 2.2339487
• Molar Refractivity: 96.5044 cm^3
• Polarizability: 36.301422 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.7
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6