2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 336578
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N4O2/c28-22(24-11-10-18-15-26-20-9-5-4-8-19(18)20)14-21-23(29)25-12-13-27(21)16-17-6-2-1-3-7-17/h1-9,15,21,26H,10-14,16H2,(H,24,28)(H,25,29)
• InChIKey: RDHYTIQHCFSXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.274288
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9401068
• LogD (pH = 7.4): 2.0262303
• Log P: 2.0934165
• Molar Refractivity: 113.1375 cm^3
• Polarizability: 44.9283 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.98
• LOG S: -2.7
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7