ethyl 3-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamido}propanoate

• ChemBase ID: 709885
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)OCC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-2-32-24(30)13-14-26-23(29)17-22-25(31)27-15-16-28(22)18-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3,(H,26,29)(H,27,31)
• InChIKey: OSDGCVRJWNKDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamido}propanoate
• IUPAC Traditional name: ethyl 3-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamido}propanoate
• Synonyms: ethyl N-{[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.020487892
• LogD (pH = 7.4): 1.6470131
• Log P: 1.9866562
• Molar Refractivity: 122.3067 cm^3
• Polarizability: 47.76411 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.8
• LOG S: -3.41
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9