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

• ChemBase ID: 627429
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C21H29N5O/c1-2-25-9-11-26(12-10-25)21(13-17-5-3-4-6-18(17)14-21)20(27)23-8-7-19-15-22-16-24-19/h3-6,15-16H,2,7-14H2,1H3,(H,22,24)(H,23,27)
• InChIKey: DIVOYFZIEODCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.564096
• LogD (pH = 7.4): 0.91541046
• Log P: 1.5542386
• Molar Refractivity: 107.7221 cm^3
• Polarizability: 41.63776 Å^3
• Polar Surface Area: 64.26 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: 0.43
• LOG S: -2.06
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5