1-(propan-2-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 749299
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)21-7-5-13(6-8-21)17(22)18-11-15-19-16(23-20-15)10-14-4-3-9-24-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: PCUJNGVXWILPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.877844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0912325
• LogD (pH = 7.4): 0.32096803
• Log P: 2.383172
• Molar Refractivity: 95.0482 cm^3
• Polarizability: 35.903187 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.08
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6