1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(ethylsulfanyl)propan-1-one

• ChemBase ID: 792277
• Molecular Formular: C16H23ClN2OS
• Molecular Mass: 326.88462
• Monoisotopic Mass: 326.12196205
• SMILES: N1(C(=O)CCSCC)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCSCCC(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2OS/c1-2-21-12-7-16(20)19-10-8-18(9-11-19)13-14-3-5-15(17)6-4-14/h3-6H,2,7-13H2,1H3
• InChIKey: FHGCKUNCXWLGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(ethylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(ethylsulfanyl)propan-1-one
• Synonyms: 1-(4-chlorobenzyl)-4-[3-(ethylthio)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1881406
• LogD (pH = 7.4): 2.881486
• Log P: 2.9038744
• Molar Refractivity: 91.6058 cm^3
• Polarizability: 35.668285 Å^3
• Polar Surface Area: 23.55 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: 3.15
• LOG S: -4.27
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6