1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 853953
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2nc(no2)CC)CCC1
• Canonical SMILES: CCc1noc(n1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H22N6OS/c1-2-15-20-16(24-21-15)10-22-6-3-4-13(8-22)17-18-5-7-23(17)9-14-11-25-12-19-14/h5,7,11-13H,2-4,6,8-10H2,1H3
• InChIKey: PYSLITJIUNSKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.17957987
• LogD (pH = 7.4): 1.8603054
• Log P: 2.1438859
• Molar Refractivity: 97.0283 cm^3
• Polarizability: 36.391087 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.9
• LOG S: -1.57
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 6