3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase ID: 591005
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-28-20-13-18(14-21(29-2)22(20)30-3)19-15-24-26-23(25-19)27-11-9-17(10-12-27)16-7-5-4-6-8-16/h4-9,13-15H,10-12H2,1-3H3
• InChIKey: CCWACKWIZAJZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• Synonyms: 3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.5770283
• LogD (pH = 7.4): 3.5771067
• Log P: 3.577108
• Molar Refractivity: 118.5956 cm^3
• Polarizability: 45.212772 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.92
• LOG S: -5.49
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6