1-(4-benzoylpiperazin-1-yl)-2-(prop-2-en-1-ylsulfanyl)ethan-1-one

• ChemBase ID: 371151
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: C(=O)(N1CCN(C(=O)CSCC=C)CC1)c1ccccc1
• Canonical SMILES: C=CCSCC(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C16H20N2O2S/c1-2-12-21-13-15(19)17-8-10-18(11-9-17)16(20)14-6-4-3-5-7-14/h2-7H,1,8-13H2
• InChIKey: CFBNYRMKDWBWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-en-1-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-en-1-ylsulfanyl)ethanone
• Synonyms: 1-[(allylthio)acetyl]-4-benzoylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5862986
• LogD (pH = 7.4): 1.5862987
• Log P: 1.5862987
• Molar Refractivity: 86.9432 cm^3
• Polarizability: 33.03768 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.15
• LOG S: -3.26
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5