2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

• ChemBase ID: 830916
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C24H27N5O2/c30-23(28-16-22-25-11-12-26-22)15-21-24(31)27-13-14-29(21)17-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,20-21H,13-17H2,(H,25,26)(H,27,31)(H,28,30)
• InChIKey: BPTXMQHYNPMMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.561769
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.048202
• LogD (pH = 7.4): 1.0834678
• Log P: 1.4481277
• Molar Refractivity: 118.8994 cm^3
• Polarizability: 46.038284 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.46
• LOG S: -2.75
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8