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

• ChemBase ID: 387881
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CC1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C24H30N4O2/c29-23(25-12-6-14-27-15-11-20-9-4-5-10-21(20)27)17-22-24(30)26-13-16-28(22)18-19-7-2-1-3-8-19/h1-5,7-10,22H,6,11-18H2,(H,25,29)(H,26,30)
• InChIKey: MPBCJKORHLPVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78012884
• LogD (pH = 7.4): 1.9231681
• Log P: 1.9911332
• Molar Refractivity: 119.376 cm^3
• Polarizability: 45.567883 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.87
• LOG S: -1.75
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8