1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]azepane

• ChemBase ID: 454963
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: C1(C(=O)N2CCCCCC2)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H33N3O/c1-2-23-13-15-25(16-14-23)22(17-19-9-5-6-10-20(19)18-22)21(26)24-11-7-3-4-8-12-24/h5-6,9-10H,2-4,7-8,11-18H2,1H3
• InChIKey: IXWHANDDAVPDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]azepane
• IUPAC Traditional name: 1-[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]azepane
• Synonyms: 1-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7554355
• LogD (pH = 7.4): 2.5095718
• Log P: 3.1483617
• Molar Refractivity: 107.6172 cm^3
• Polarizability: 41.88371 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -1.55
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2