N-[4-(azepan-1-yl)butyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 611935
• Molecular Formular: C25H38N4O2
• Molecular Mass: 426.59482
• Monoisotopic Mass: 426.29947648
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCCN1CCCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCCCN1CCCCCC1
• InChI: InChI=1S/C25H38N4O2/c30-24(26-11-5-8-15-28-13-6-1-2-7-14-28)19-23-25(31)27-12-16-29(23)22-17-20-9-3-4-10-21(20)18-22/h3-4,9-10,22-23H,1-2,5-8,11-19H2,(H,26,30)(H,27,31)
• InChIKey: UXCUHCQUXOMPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepan-1-yl)butyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[4-(azepan-1-yl)butyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[4-(1-azepanyl)butyl]-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.342713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8903081
• LogD (pH = 7.4): -0.6164881
• Log P: 2.2607386
• Molar Refractivity: 124.6903 cm^3
• Polarizability: 48.44675 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: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -2.49
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8