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

• ChemBase ID: 459457
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ccc2c1cccc2)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H30N4O2/c1-19-7-2-3-9-21(19)18-29-16-13-27-25(31)23(29)17-24(30)26-12-6-14-28-15-11-20-8-4-5-10-22(20)28/h2-5,7-11,15,23H,6,12-14,16-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: GHZJJTOPJVOCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.312721
• LogD (pH = 7.4): 2.5711596
• Log P: 2.6790602
• Molar Refractivity: 122.6622 cm^3
• Polarizability: 48.54068 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: 4.35
• LOG S: -3.39
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 8