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

• ChemBase ID: 673972
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(nc(on1)CC)N1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-2-17-22-19(23-26-17)24-8-6-13(7-9-24)18(25)21-15-5-3-4-14(10-15)16-11-27-12-20-16/h3-5,10-13H,2,6-9H2,1H3,(H,21,25)
• InChIKey: IHZXUCCUQHVCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4609146
• LogD (pH = 7.4): 3.460982
• Log P: 3.460983
• Molar Refractivity: 106.7481 cm^3
• Polarizability: 40.02061 Å^3
• Polar Surface Area: 84.15 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: 2.13
• LOG S: -3.81
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5