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

• ChemBase ID: 405283
• Molecular Formular: C16H25ClN2S
• Molecular Mass: 312.9011
• Monoisotopic Mass: 312.14269749
• SMILES: N1(Cc2ccc(Cl)cc2)CCN(CCC(SC)C)CC1
• Canonical SMILES: CSC(CCN1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H25ClN2S/c1-14(20-2)7-8-18-9-11-19(12-10-18)13-15-3-5-16(17)6-4-15/h3-6,14H,7-13H2,1-2H3
• InChIKey: HTIXTNUXTKKTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6472673
• LogD (pH = 7.4): 2.346725
• Log P: 3.6868403
• Molar Refractivity: 91.7609 cm^3
• Polarizability: 35.997135 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: 2.99
• LOG S: -3.03
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6