N-[2-(1H-indol-1-yl)ethyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 327937
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C26H30N4O3/c1-33-24-11-5-3-8-21(24)9-6-15-29-18-14-28-26(32)23(29)19-25(31)27-13-17-30-16-12-20-7-2-4-10-22(20)30/h2-12,16,23H,13-15,17-19H2,1H3,(H,27,31)(H,28,32)/b9-6+
• InChIKey: CSUJZQDYRXPVMS-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1010556
• LogD (pH = 7.4): 2.5478458
• Log P: 2.5579236
• Molar Refractivity: 129.5374 cm^3
• Polarizability: 50.960434 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: 4.31
• LOG S: -3.93
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 8