1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 834135
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: c1(c(c(CN2CCN(CCn3ncnc3)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C18H27N5O3/c1-24-16-5-4-15(17(25-2)18(16)26-3)12-22-8-6-21(7-9-22)10-11-23-14-19-13-20-23/h4-5,13-14H,6-12H2,1-3H3
• InChIKey: DEMLECBCZIAINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[2-(1,2,4-triazol-1-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(2,3,4-trimethoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2060659
• LogD (pH = 7.4): 0.45018378
• Log P: 0.83180964
• Molar Refractivity: 112.2069 cm^3
• Polarizability: 38.550407 Å^3
• Polar Surface Area: 64.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.29
• LOG S: 0.44
• Polar Surface Area: 64.88 Å^2
• Rotatable Bonds: 5