1-methyl-4-({5-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase ID: 834512
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1nc(cs1)C(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1scc(n1)C(C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)12-9-21-15(16-12)14-17-13(18-20-14)8-11-4-6-19(3)7-5-11/h9-11H,4-8H2,1-3H3
• InChIKey: DNFBZCJREAOBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({5-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC Traditional name: 4-{[5-(4-isopropyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• Synonyms: 4-{[5-(4-isopropyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17062587
• LogD (pH = 7.4): 1.8809159
• Log P: 3.3375964
• Molar Refractivity: 105.6682 cm^3
• Polarizability: 31.93088 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.34
• LOG S: -3.28
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4