2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[3-(1H-indol-1-yl)propyl]acetamide

• ChemBase ID: 570182
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ccc2c1cccc2)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H32N4O2/c1-22(2,3)16-26-14-11-24-21(28)19(26)15-20(27)23-10-6-12-25-13-9-17-7-4-5-8-18(17)25/h4-5,7-9,13,19H,6,10-12,14-16H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: KRAXLDCSDLIUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[3-(1H-indol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[3-(indol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[3-(1H-indol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27895293
• LogD (pH = 7.4): 1.8159128
• Log P: 2.0634696
• Molar Refractivity: 111.1507 cm^3
• Polarizability: 44.53739 Å^3
• Polar Surface Area: 66.37 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: 4.1
• LOG S: -2.79
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 8