N-(2,2-diphenylethyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 853844
• Molecular Formular: C25H27N3O2S
• Molecular Mass: 433.56578
• Monoisotopic Mass: 433.18239812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(c1ccccc1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2S/c29-24(16-23-25(30)26-13-14-28(23)18-21-12-7-15-31-21)27-17-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,15,22-23H,13-14,16-18H2,(H,26,30)(H,27,29)
• InChIKey: WNFSOGPPWJHPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diphenylethyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2,2-diphenylethyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(2,2-diphenylethyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.369972
• LogD (pH = 7.4): 3.3552742
• Log P: 3.4063127
• Molar Refractivity: 123.5075 cm^3
• Polarizability: 47.9518 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -3.28
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8