3-[2-(methylsulfanyl)benzoyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase ID: 574822
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: n1c(noc1CN1CC(C(=O)c2c(SC)cccc2)CCC1)c1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c1-28-19-12-6-5-11-18(19)21(26)17-10-7-13-25(14-17)15-20-23-22(24-27-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
• InChIKey: NISROCCTQBAWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylsulfanyl)benzoyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-[2-(methylsulfanyl)benzoyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• Synonyms: [2-(methylthio)phenyl]{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.188272
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6820738
• LogD (pH = 7.4): 4.6866
• Log P: 4.7403255
• Molar Refractivity: 124.7588 cm^3
• Polarizability: 43.94055 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.24
• LOG S: -3.92
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5