1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 371667
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(C(=O)N2CCC(CC2)CSC)ncoc1C
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C12H18N2O2S/c1-9-11(13-8-16-9)12(15)14-5-3-10(4-6-14)7-17-2/h8,10H,3-7H2,1-2H3
• InChIKey: FHZXFUSOZPQRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• Synonyms: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-[(methylthio)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2155802
• LogD (pH = 7.4): 1.2155802
• Log P: 1.2155802
• Molar Refractivity: 69.6388 cm^3
• Polarizability: 26.168526 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.19
• LOG S: -2.53
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3