N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 490619
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(onc1CC)c1cc(NC(=O)N2CC(CSC)CCC2)ccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cccc(c1)c1onc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-3-16-20-17(24-21-16)14-7-4-8-15(10-14)19-18(23)22-9-5-6-13(11-22)12-25-2/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3,(H,19,23)
• InChIKey: UXVXIYMPPQNDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9353287
• LogD (pH = 7.4): 3.935328
• Log P: 3.935329
• Molar Refractivity: 113.4832 cm^3
• Polarizability: 38.71912 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.29
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5