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

• ChemBase ID: 425571
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C)CCC1)Cc1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O3S/c1-11(21)20-6-2-4-12(10-20)16(22)17-9-15-18-14(19-23-15)8-13-5-3-7-24-13/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,17,22)
• InChIKey: QDEZDDLSYKVZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.471277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0819098
• LogD (pH = 7.4): 1.0819066
• Log P: 1.0819099
• Molar Refractivity: 89.998 cm^3
• Polarizability: 33.822952 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.18
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5