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

• ChemBase ID: 361149
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H19N5O/c1-2-4-19-17(3-1)13-20(27-19)18-14-23-25-21(24-18)26-11-7-16(8-12-26)15-5-9-22-10-6-15/h1-6,9-10,13-14,16H,7-8,11-12H2
• InChIKey: ADNYYEAERRGBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7343805
• LogD (pH = 7.4): 3.0167844
• Log P: 3.0225124
• Molar Refractivity: 105.0717 cm^3
• Polarizability: 41.27269 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.79
• LOG S: -5.4
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3