2,5-dimethyl-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pyrazine

• ChemBase ID: 699932
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(N2CCN(Cc3c(c(c(cc3)OC)OC)OC)CC2)nc(cnc1C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H28N4O3/c1-14-12-21-15(2)20(22-14)24-10-8-23(9-11-24)13-16-6-7-17(25-3)19(27-5)18(16)26-4/h6-7,12H,8-11,13H2,1-5H3
• InChIKey: MHFZTZOIOIAVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pyrazine
• Synonyms: 2,5-dimethyl-3-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.5407059
• LogD (pH = 7.4): 1.5476058
• Log P: 1.6017216
• Molar Refractivity: 105.7216 cm^3
• Polarizability: 40.362747 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -2.81
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 3