4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 434534
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(CN3CC(OCc4ncccc4)CCC3)cccc1non2
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H20N4O2/c1-2-9-19-15(6-1)13-23-16-7-4-10-22(12-16)11-14-5-3-8-17-18(14)21-24-20-17/h1-3,5-6,8-9,16H,4,7,10-13H2
• InChIKey: FQWZOHBPIARYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46023443
• LogD (pH = 7.4): 1.3156037
• Log P: 2.2715268
• Molar Refractivity: 90.8657 cm^3
• Polarizability: 36.040745 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: 6
• H Donor: 0
• Log P: 1.95
• LOG S: -0.92
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5