4-[(3-propoxypiperidin-1-yl)methyl]-2,1,3-benzoxadiazole

• ChemBase ID: 783916
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c12c(CN3CC(OCCC)CCC3)cccc1non2
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C15H21N3O2/c1-2-9-19-13-6-4-8-18(11-13)10-12-5-3-7-14-15(12)17-20-16-14/h3,5,7,13H,2,4,6,8-11H2,1H3
• InChIKey: FPVLMXVJTXYFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-propoxypiperidin-1-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[(3-propoxypiperidin-1-yl)methyl]-2,1,3-benzoxadiazole
• Synonyms: 4-[(3-propoxypiperidin-1-yl)methyl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33329055
• LogD (pH = 7.4): 1.4134496
• Log P: 2.5625846
• Molar Refractivity: 78.2048 cm^3
• Polarizability: 31.031416 Å^3
• Polar Surface Area: 51.39 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: 2.41
• LOG S: -2.26
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5