2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 439718
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(C(=O)NCC2CN(Cc3ncon3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H24N4O4/c1-24-15-7-3-6-14(17(15)25-2)18(23)19-9-13-5-4-8-22(10-13)11-16-20-12-26-21-16/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,19,23)
• InChIKey: CBPLKXFOGAWVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2,3-dimethoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41271958
• LogD (pH = 7.4): 1.0688349
• Log P: 1.0888534
• Molar Refractivity: 97.8692 cm^3
• Polarizability: 36.64709 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.49
• LOG S: -2.25
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7