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

• ChemBase ID: 407679
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1c(noc1C)C1CCN(Cc2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C16H21N3OS/c1-12-17-16(18-20-12)13-7-9-19(10-8-13)11-14-5-3-4-6-15(14)21-2/h3-6,13H,7-11H2,1-2H3
• InChIKey: BYRLSSRYNFPLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6151352
• LogD (pH = 7.4): 2.406835
• Log P: 3.3212519
• Molar Refractivity: 88.837 cm^3
• Polarizability: 33.440628 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: 2.28
• LOG S: -2.35
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4