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

• ChemBase ID: 515265
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-2-12-26-19-8-5-11-25(15-19)21-23-20(14-22-24-21)18-10-9-16-6-3-4-7-17(16)13-18/h3-4,6-7,9-10,13-14,19H,2,5,8,11-12,15H2,1H3
• InChIKey: FZPBVSXEPZUBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1771774
• LogD (pH = 7.4): 4.177266
• Log P: 4.177267
• Molar Refractivity: 105.7019 cm^3
• Polarizability: 42.023346 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -5.41
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3