2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(2-methylpropyl)acetamide

• ChemBase ID: 545302
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: N1(C(CC(=O)N(CC(C)C)CC(C)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CC(C)C)C
• InChI: InChI=1S/C23H35N3O2/c1-16(2)14-25(15-17(3)4)22(27)13-21-23(28)24-9-10-26(21)20-11-18-7-5-6-8-19(18)12-20/h5-8,16-17,20-21H,9-15H2,1-4H3,(H,24,28)
• InChIKey: ATAMMUDNIULJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(2-methylpropyl)acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N,N-diisobutylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4595243
• LogD (pH = 7.4): 2.8996909
• Log P: 3.0821195
• Molar Refractivity: 112.8033 cm^3
• Polarizability: 43.965477 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.41
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7