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

• ChemBase ID: 822420
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCCNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O3/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: VQMQFOONBFYNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18422681
• LogD (pH = 7.4): 1.4423093
• Log P: 1.7819424
• Molar Refractivity: 117.9139 cm^3
• Polarizability: 45.84848 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -2.01
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9