5-(1-benzofuran-2-yl)-3-(3-propoxypiperidin-1-yl)-1,2,4-triazine

• ChemBase ID: 506942
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nc(c2oc3c(c2)cccc3)cnn1)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-2-10-24-15-7-5-9-23(13-15)19-21-16(12-20-22-19)18-11-14-6-3-4-8-17(14)25-18/h3-4,6,8,11-12,15H,2,5,7,9-10,13H2,1H3
• InChIKey: FJKXGDDIOFOCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-3-(3-propoxypiperidin-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-3-(3-propoxypiperidin-1-yl)-1,2,4-triazine
• Synonyms: 5-(1-benzofuran-2-yl)-3-(3-propoxy-1-piperidinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.266911
• LogD (pH = 7.4): 3.2669148
• Log P: 3.266915
• Molar Refractivity: 97.9703 cm^3
• Polarizability: 38.854088 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.1
• LOG S: -4.87
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3