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

• ChemBase ID: 764112
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N4O3/c1-2-32-20-9-7-18(8-10-20)17-29-14-13-27-25(31)23(29)15-24(30)26-12-11-19-16-28-22-6-4-3-5-21(19)22/h3-10,16,23,28H,2,11-15,17H2,1H3,(H,26,30)(H,27,31)
• InChIKey: DQQGZXMLCSGLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.976284
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5075176
• LogD (pH = 7.4): 2.265501
• Log P: 2.2925532
• Molar Refractivity: 124.3493 cm^3
• Polarizability: 49.274513 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.43
• LOG S: -3.18
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7