5-(3,4-dimethoxyphenyl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}-1,2,4-triazine

• ChemBase ID: 599095
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(N2CC3N(CC2)CCC3)nc(c2cc(c(cc2)OC)OC)cnn1
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H23N5O2/c1-24-16-6-5-13(10-17(16)25-2)15-11-19-21-18(20-15)23-9-8-22-7-3-4-14(22)12-23/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3
• InChIKey: XSROFMUDVQTNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}-1,2,4-triazine
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-1,2,4-triazine
• Synonyms: 2-[5-(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2475821
• LogD (pH = 7.4): 0.39860657
• Log P: 1.8872126
• Molar Refractivity: 97.9121 cm^3
• Polarizability: 37.7423 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -1.8
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 2