2-{[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 487962
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: c1(nc(on1)CN1CC(OCc2ncccc2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C23H28N4O5/c1-28-19-10-9-18(21(29-2)22(19)30-3)23-25-20(32-26-23)14-27-12-6-8-17(13-27)31-15-16-7-4-5-11-24-16/h4-5,7,9-11,17H,6,8,12-15H2,1-3H3
• InChIKey: BBYQQFHILQTYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 2-{[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.1988325
• LogD (pH = 7.4): 2.5054007
• Log P: 2.6269927
• Molar Refractivity: 129.5327 cm^3
• Polarizability: 46.36656 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 9
• H Donor: 0
• Log P: 1.33
• LOG S: -2.87