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

• ChemBase ID: 445448
• Molecular Formular: C17H28N2S
• Molecular Mass: 292.48262
• Monoisotopic Mass: 292.19731991
• SMILES: N1(Cc2cc(ccc2)C)CCN(CCC(SC)C)CC1
• Canonical SMILES: CSC(CCN1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H28N2S/c1-15-5-4-6-17(13-15)14-19-11-9-18(10-12-19)8-7-16(2)20-3/h4-6,13,16H,7-12,14H2,1-3H3
• InChIKey: CPBWKGIOCMMFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46282575
• LogD (pH = 7.4): 2.1132524
• Log P: 3.596217
• Molar Refractivity: 91.9973 cm^3
• Polarizability: 35.94966 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: 2.85
• LOG S: -2.76
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6