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

• ChemBase ID: 729260
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C)CCC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C13H20N4O3S/c1-9(18)17-5-3-4-10(7-17)13(19)14-6-12-15-11(8-21-2)16-20-12/h10H,3-8H2,1-2H3,(H,14,19)
• InChIKey: SAPDGNHSQHPVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08358015
• LogD (pH = 7.4): -0.08358317
• Log P: -0.08358
• Molar Refractivity: 80.8664 cm^3
• Polarizability: 30.548088 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: -0.66
• LOG S: -2.23
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5