1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine

• ChemBase ID: 553428
• Molecular Formular: C17H23N3S2
• Molecular Mass: 333.51462
• Monoisotopic Mass: 333.13333975
• SMILES: n1c(csc1C)CN1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H23N3S2/c1-14-18-16(13-22-14)12-20-9-7-19(8-10-20)11-15-3-5-17(21-2)6-4-15/h3-6,13H,7-12H2,1-2H3
• InChIKey: VEWIFEHJBNJQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[4-(methylthio)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1694545
• LogD (pH = 7.4): 2.7195907
• Log P: 2.9777818
• Molar Refractivity: 97.1492 cm^3
• Polarizability: 37.711693 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -2.18
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5