2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 426346
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCCNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c1-30-16-8-13-25-23(28)17-22-24(29)26-14-15-27(22)18-21(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-18H2,1H3,(H,25,28)(H,26,29)
• InChIKey: TUEWGUKYXAMMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8110251
• LogD (pH = 7.4): 2.437564
• Log P: 2.7771945
• Molar Refractivity: 123.8423 cm^3
• Polarizability: 48.222195 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -3.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9