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

• ChemBase ID: 518464
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c1(nc(on1)CN1C(c2cnccc2)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H26N4O4/c1-27-18-10-9-16(20(28-2)21(18)29-3)22-24-19(30-25-22)14-26-12-5-4-8-17(26)15-7-6-11-23-13-15/h6-7,9-11,13,17H,4-5,8,12,14H2,1-3H3
• InChIKey: BLPRYKFOATZMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5794162
• LogD (pH = 7.4): 2.8845615
• Log P: 3.0071871
• Molar Refractivity: 123.6124 cm^3
• Polarizability: 43.820118 Å^3
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.74
• LOG S: -2.4
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 4