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

• ChemBase ID: 685862
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: n1c(noc1CNC(=O)C1CCN(CC1)CCOC)Cc1sccc1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H24N4O3S/c1-23-9-8-21-6-4-13(5-7-21)17(22)18-12-16-19-15(20-24-16)11-14-3-2-10-25-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,18,22)
• InChIKey: CBYWMSFQHMWJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.643825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6329075
• LogD (pH = 7.4): 0.0899892
• Log P: 1.5038275
• Molar Refractivity: 96.9243 cm^3
• Polarizability: 36.63024 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -2.23
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8