1-[(2-methylphenyl)methyl]-4-[3-(methylsulfanyl)propyl]piperazine

• ChemBase ID: 388647
• Molecular Formular: C16H26N2S
• Molecular Mass: 278.45604
• Monoisotopic Mass: 278.18166984
• SMILES: N1(Cc2c(C)cccc2)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C16H26N2S/c1-15-6-3-4-7-16(15)14-18-11-9-17(10-12-18)8-5-13-19-2/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: RPPRGBXNJVAYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-4-[3-(methylsulfanyl)propyl]piperazine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-4-[3-(methylsulfanyl)propyl]piperazine
• Synonyms: 1-(2-methylbenzyl)-4-[3-(methylthio)propyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19321513
• LogD (pH = 7.4): 1.8703363
• Log P: 3.2834198
• Molar Refractivity: 87.5293 cm^3
• Polarizability: 34.10217 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.51
• LOG S: -2.37
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6