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

• ChemBase ID: 547831
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C27H29N3O2/c31-26(29-19-21-10-4-1-5-11-21)18-25-27(32)28-16-17-30(25)20-24(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H,28,32)(H,29,31)
• InChIKey: TVPPNMWBMFBGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5117282
• LogD (pH = 7.4): 3.1449564
• Log P: 3.4934313
• Molar Refractivity: 126.6176 cm^3
• Polarizability: 49.24625 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: 4.63
• LOG S: -3.0
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8