4-(piperidin-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase ID: 717883
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1c(onc1CNC(=O)c1ccc(cc1)C1CNCCC1)c1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C19H20N4O2S/c24-18(14-7-5-13(6-8-14)15-3-1-9-20-11-15)21-12-17-22-19(25-23-17)16-4-2-10-26-16/h2,4-8,10,15,20H,1,3,9,11-12H2,(H,21,24)
• InChIKey: CZXLCTAYEYCSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-(piperidin-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• Synonyms: 4-piperidin-3-yl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51204646
• LogD (pH = 7.4): 0.2981375
• Log P: 2.825638
• Molar Refractivity: 112.108 cm^3
• Polarizability: 38.599907 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5