2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 570598
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c24-20(15-17-6-5-16-3-1-2-4-19(16)17)23-13-11-22(12-14-23)18-7-9-21-10-8-18/h1-4,7-10,17H,5-6,11-15H2
• InChIKey: FMXDTMOEYLTAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.8
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.64

JChem

• Molar Refractivity: 95.7615 cm^3
• Polarizability: 36.408936 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5703233
• LogD (pH = 7.4): 1.718632
• Log P: 2.5532541