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

• ChemBase ID: 405382
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1ccc2c1cccc2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H30N4O3/c1-2-32-21-9-7-19(8-10-21)18-29-16-13-27-25(31)23(29)17-24(30)26-12-15-28-14-11-20-5-3-4-6-22(20)28/h3-11,14,23H,2,12-13,15-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: COKSVGUCBZFFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5197804
• LogD (pH = 7.4): 2.2777638
• Log P: 2.3048158
• Molar Refractivity: 123.9674 cm^3
• Polarizability: 49.275482 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.12
• LOG S: -3.36
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7