2-(4-ethylpiperazin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 587904
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCC(CO)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-23-9-11-24(12-10-23)21(19(26)22-15-20(2,3)16-25)13-17-7-5-6-8-18(17)14-21/h5-8,25H,4,9-16H2,1-3H3,(H,22,26)
• InChIKey: YZMTUXNPSJFBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(4-ethyl-1-piperazinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33201998
• LogD (pH = 7.4): 1.404912
• Log P: 1.9712837
• Molar Refractivity: 105.8945 cm^3
• Polarizability: 41.37542 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -1.34
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5