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

• ChemBase ID: 635802
• Molecular Formular: C17H19N3OS2
• Molecular Mass: 345.48226
• Monoisotopic Mass: 345.09695424
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccs1)c1cccs1
• InChI: InChI=1S/C17H19N3OS2/c1-12-13(19-16(21-12)15-6-4-9-22-15)11-20-8-3-2-5-14(20)17-18-7-10-23-17/h4,6-7,9-10,14H,2-3,5,8,11H2,1H3
• InChIKey: HHTLPNYHOZANOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.761976
• LogD (pH = 7.4): 3.4370387
• Log P: 3.4582403
• Molar Refractivity: 102.9644 cm^3
• Polarizability: 36.245697 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -3.64
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4