2-(4-ethylpiperazin-1-yl)-N-[2-(oxan-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 766145
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCC1OCCCC1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C23H35N3O2/c1-2-25-12-14-26(15-13-25)23(17-19-7-3-4-8-20(19)18-23)22(27)24-11-10-21-9-5-6-16-28-21/h3-4,7-8,21H,2,5-6,9-18H2,1H3,(H,24,27)
• InChIKey: WAJWBAZXEALFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-[2-(oxan-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-[2-(oxan-2-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(4-ethyl-1-piperazinyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.692806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21146888
• LogD (pH = 7.4): 1.9563363
• Log P: 2.5528681
• Molar Refractivity: 113.6986 cm^3
• Polarizability: 44.404007 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.78
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5