3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase ID: 478353
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(N2CCN(CCC(c3ccccc3)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CC(c1ccccc1)CCN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C18H24N4O/c1-15(16-5-3-2-4-6-16)7-10-21-11-13-22(14-12-21)17-18(23)20-9-8-19-17/h2-6,8-9,15H,7,10-14H2,1H3,(H,20,23)
• InChIKey: YWWODZMXRQIAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-[4-(3-phenylbutyl)piperazin-1-yl]-1H-pyrazin-2-one
• Synonyms: 3-[4-(3-phenylbutyl)piperazin-1-yl]pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.467396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93938696
• LogD (pH = 7.4): 0.80709916
• Log P: 1.8205799
• Molar Refractivity: 92.1008 cm^3
• Polarizability: 35.250168 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.78
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5