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

• ChemBase ID: 385119
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: n1c(noc1CN1CCC(Sc2c(C)cccc2)CC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-16-7-5-6-10-19(16)26-18-11-13-24(14-12-18)15-20-22-21(23-25-20)17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3
• InChIKey: RIFURRREZIJYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)sulfanyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(2-methylphenyl)sulfanyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• Synonyms: 4-[(2-methylphenyl)thio]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.159315
• LogD (pH = 7.4): 4.7291284
• Log P: 5.0032997
• Molar Refractivity: 119.3744 cm^3
• Polarizability: 41.984154 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -4.39
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5