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

• ChemBase ID: 693014
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: n1c(onc1CSC)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: CSCc1noc(n1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C14H21N3O2S/c1-20-9-12-15-13(19-16-12)10-5-7-17(8-6-10)14(18)11-3-2-4-11/h10-11H,2-9H2,1H3
• InChIKey: JTNAXAZDNJBHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9380627
• LogD (pH = 7.4): 1.9380631
• Log P: 1.9380631
• Molar Refractivity: 80.2171 cm^3
• Polarizability: 30.384655 Å^3
• Polar Surface Area: 59.23 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: 1.35
• LOG S: -2.51
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4