5-(2,4-dimethoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine

• ChemBase ID: 606260
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H25N5O3/c1-28-17-7-8-19(21(11-17)29-2)20-13-24-26-22(25-20)27-10-4-6-18(14-27)30-15-16-5-3-9-23-12-16/h3,5,7-9,11-13,18H,4,6,10,14-15H2,1-2H3
• InChIKey: QSUDONFNCOYOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(2,4-dimethoxyphenyl)-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.439726
• LogD (pH = 7.4): 2.4990923
• Log P: 2.4999182
• Molar Refractivity: 115.3612 cm^3
• Polarizability: 44.48836 Å^3
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.34
• LOG S: -3.84
• Polar Surface Area: 82.49 Å^2
• Rotatable Bonds: 5