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

• ChemBase ID: 492221
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ccc2c1cccc2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C26H32N4O3/c1-2-33-22-10-8-20(9-11-22)19-30-17-14-28-26(32)24(30)18-25(31)27-13-5-15-29-16-12-21-6-3-4-7-23(21)29/h3-4,6-12,16,24H,2,5,13-15,17-19H2,1H3,(H,27,31)(H,28,32)
• InChIKey: TUTQWVCKIITDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5797398
• LogD (pH = 7.4): 2.3377233
• Log P: 2.3647757
• Molar Refractivity: 128.8328 cm^3
• Polarizability: 51.119595 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.35
• LOG S: -3.78
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 8