4-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 581042
• Molecular Formular: C18H25FN2O3S
• Molecular Mass: 368.4661032
• Monoisotopic Mass: 368.15699189
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CCN(Cc3cc(F)ccc3)CC2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H25FN2O3S/c19-17-3-1-2-16(12-17)14-20-6-8-21(9-7-20)18(22)13-15-4-10-25(23,24)11-5-15/h1-3,12,15H,4-11,13-14H2
• InChIKey: YKBLXVUPGTVJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-4-(3-fluorobenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5166886
• LogD (pH = 7.4): 0.6183598
• Log P: 0.619823
• Molar Refractivity: 95.8187 cm^3
• Polarizability: 37.577713 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -2.43
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4