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

• ChemBase ID: 596200
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: C1(C(=O)NC2CCCC2)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-2-23-11-13-24(14-12-23)21(20(25)22-19-9-5-6-10-19)15-17-7-3-4-8-18(17)16-21/h3-4,7-8,19H,2,5-6,9-16H2,1H3,(H,22,25)
• InChIKey: ZATGUWSMUAGHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6543297
• LogD (pH = 7.4): 2.396944
• Log P: 2.9844527
• Molar Refractivity: 102.3907 cm^3
• Polarizability: 40.038765 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -2.69
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3