2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 462474
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C25H32N4O3/c1-3-32-21-7-4-18(5-8-21)17-29-13-11-26-25(31)23(29)15-24(30)27-16-19-6-9-22-20(14-19)10-12-28(22)2/h4-9,14,23H,3,10-13,15-17H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: OOPSLJZDRADOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.21222
• LogD (pH = 7.4): 2.0227418
• Log P: 2.0530624
• Molar Refractivity: 126.246 cm^3
• Polarizability: 48.07899 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -1.93
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6