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

• ChemBase ID: 335103
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c1(nc(on1)CC)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H22N6O2S/c1-3-16-21-19(24-27-16)25-9-7-13(8-10-25)17(26)20-15-6-4-5-14(11-15)18-23-22-12(2)28-18/h4-6,11,13H,3,7-10H2,1-2H3,(H,20,26)
• InChIKey: WBZSGRMDNNPBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6919878
• LogD (pH = 7.4): 2.6919954
• Log P: 2.6919956
• Molar Refractivity: 121.649 cm^3
• Polarizability: 40.289516 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -3.71
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5