1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 447606
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c25-21(18-9-5-13-27-18)17-8-4-12-24(14-17)15-20-22-19(23-26-20)11-10-16-6-2-1-3-7-16/h1-3,5-7,9,13,17H,4,8,10-12,14-15H2
• InChIKey: OEPBTSNNFYWUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: (1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350856
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.738607
• LogD (pH = 7.4): 4.3589134
• Log P: 4.376854
• Molar Refractivity: 107.426 cm^3
• Polarizability: 40.564796 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -3.75
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 7