2-[5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 750579
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(oc(cc1)CN1CC2N(CC1)CCN(C2)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C20H24N4O/c1-22-8-10-24-11-9-23(14-17(24)13-22)15-18-6-7-20(25-18)19-5-3-2-4-16(19)12-21/h2-7,17H,8-11,13-15H2,1H3
• InChIKey: JHWNJQLEYYEWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-{5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-2-furyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1443233
• LogD (pH = 7.4): 0.50031227
• Log P: 2.152218
• Molar Refractivity: 99.4973 cm^3
• Polarizability: 39.712303 Å^3
• Polar Surface Area: 46.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.8
• LOG S: -1.59
• Polar Surface Area: 46.65 Å^2
• Rotatable Bonds: 3