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

• ChemBase ID: 331511
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2S/c1-29-15-13-24-22(27)16-21-23(28)25-12-14-26(21)17-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: MWAJNNNWOZWFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59515774
• LogD (pH = 7.4): 2.2217007
• Log P: 2.5613272
• Molar Refractivity: 119.1309 cm^3
• Polarizability: 46.37909 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: 3.76
• LOG S: -2.85
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8