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

• ChemBase ID: 340951
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(N2CCN(C(=O)CC3c4c(CC3)cccc4)CC2)nccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H21N3OS/c22-17(13-15-6-5-14-3-1-2-4-16(14)15)20-8-10-21(11-9-20)18-19-7-12-23-18/h1-4,7,12,15H,5-6,8-11,13H2
• InChIKey: OPSGTPXCKHMELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1122274
• LogD (pH = 7.4): 3.1139474
• Log P: 3.1139693
• Molar Refractivity: 92.6001 cm^3
• Polarizability: 35.0772 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.3
• LOG S: -3.55
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3