5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 648286
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(non1)ccc(c2)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H20N4O2/c1-3-15(10-19-7-1)13-23-16-4-2-8-22(12-16)11-14-5-6-17-18(9-14)21-24-20-17/h1,3,5-7,9-10,16H,2,4,8,11-13H2
• InChIKey: KLAHDPYKODFNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41371095
• LogD (pH = 7.4): 1.393763
• Log P: 2.190055
• Molar Refractivity: 91.3879 cm^3
• Polarizability: 36.038498 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