2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase ID: 752490
• Molecular Formular: C17H21FN2O3S
• Molecular Mass: 352.4236432
• Monoisotopic Mass: 352.12569176
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H21FN2O3S/c18-15-3-1-2-4-16(15)20-8-5-14(6-9-20)19-17(21)11-13-7-10-24(22,23)12-13/h1-4,7,10,13-14H,5-6,8-9,11-12H2,(H,19,21)
• InChIKey: ROHXISMHYQXDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• Synonyms: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[1-(2-fluorophenyl)-4-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46329686
• LogD (pH = 7.4): 0.46332848
• Log P: 0.4633289
• Molar Refractivity: 91.5514 cm^3
• Polarizability: 35.132217 Å^3
• Polar Surface Area: 66.48 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: -0.36
• LOG S: -3.63
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4