4-benzyl-1-[1-(methylsulfanyl)propan-2-yl]piperidine

• ChemBase ID: 403453
• Molecular Formular: C16H25NS
• Molecular Mass: 263.4414
• Monoisotopic Mass: 263.17077081
• SMILES: N1(CCC(Cc2ccccc2)CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C16H25NS/c1-14(13-18-2)17-10-8-16(9-11-17)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: UTOTXZNPHJHVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[1-(methylsulfanyl)propan-2-yl]piperidine
• IUPAC Traditional name: 4-benzyl-1-[1-(methylsulfanyl)propan-2-yl]piperidine
• Synonyms: 4-benzyl-1-[1-methyl-2-(methylthio)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.68463045
• LogD (pH = 7.4): 1.7918384
• Log P: 4.1148715
• Molar Refractivity: 82.9194 cm^3
• Polarizability: 32.588005 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.46
• LOG S: -3.92
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5