3-methyl-2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole

• ChemBase ID: 335819
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H26N4/c1-14-16-5-3-4-6-17(16)19-18(14)13-21-8-10-22-9-7-20(2)11-15(22)12-21/h3-6,15,19H,7-13H2,1-2H3
• InChIKey: WGDLXMRJUIWEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole
• IUPAC Traditional name: 3-methyl-2-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole
• Synonyms: 2-methyl-8-[(3-methyl-1H-indol-2-yl)methyl]octahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.766644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5338522
• LogD (pH = 7.4): 0.5843789
• Log P: 2.2008333
• Molar Refractivity: 92.3763 cm^3
• Polarizability: 37.076405 Å^3
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -1.1
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 2