1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 611908
• Molecular Formular: C14H19ClN2OS
• Molecular Mass: 298.83146
• Monoisotopic Mass: 298.09066192
• SMILES: N1(C(=O)CSC)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CSCC(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2OS/c1-19-11-14(18)17-8-6-16(7-9-17)10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
• InChIKey: ZJRUNBCFCPFHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(methylsulfanyl)ethanone
• Synonyms: 1-(4-chlorobenzyl)-4-[(methylthio)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6892496
• LogD (pH = 7.4): 2.1939306
• Log P: 2.2062757
• Molar Refractivity: 82.207 cm^3
• Polarizability: 31.98957 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.4
• LOG S: -3.43
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4