N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 860661
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C18H27N3O2S/c1-24-13-5-9-19-17(22)14-16-18(23)20-10-12-21(16)11-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,19,22)(H,20,23)
• InChIKey: AJMUIXOCYCHLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[3-(methylthio)propyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11192998
• LogD (pH = 7.4): 1.1648366
• Log P: 1.2784177
• Molar Refractivity: 99.2757 cm^3
• Polarizability: 38.62445 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -2.23
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8