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

• ChemBase ID: 626003
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: n1c(onc1CSC)C1CCN(CC1)C(C)C
• Canonical SMILES: CSCc1noc(n1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C12H21N3OS/c1-9(2)15-6-4-10(5-7-15)12-13-11(8-17-3)14-16-12/h9-10H,4-8H2,1-3H3
• InChIKey: PGSSJBMIFMBALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7266879
• LogD (pH = 7.4): 1.0417601
• Log P: 2.2498286
• Molar Refractivity: 73.1131 cm^3
• Polarizability: 27.636105 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: 1.89
• LOG S: -1.67
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4