4-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}piperidine

• ChemBase ID: 456980
• Molecular Formular: C17H23N3S
• Molecular Mass: 301.44962
• Monoisotopic Mass: 301.16126875
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)C1CCNCC1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C17H23N3S/c1-21-12-9-16-17(14-5-3-2-4-6-14)19-13-20(16)15-7-10-18-11-8-15/h2-6,13,15,18H,7-12H2,1H3
• InChIKey: RTKIWJGFXKMNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}piperidine
• IUPAC Traditional name: 4-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}piperidine
• Synonyms: 4-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1893308
• LogD (pH = 7.4): -0.025741184
• Log P: 2.6062753
• Molar Refractivity: 91.0685 cm^3
• Polarizability: 36.587734 Å^3
• Polar Surface Area: 29.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -2.07
• Polar Surface Area: 29.85 Å^2