1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 519315
• Molecular Formular: C18H25FN2O3S
• Molecular Mass: 368.4661032
• Monoisotopic Mass: 368.15699189
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3c(ccc(c3)F)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCc1cc(F)ccc1C
• InChI: InChI=1S/C18H25FN2O3S/c1-13-2-3-16(19)10-15(13)11-20-18(22)14-4-7-21(8-5-14)17-6-9-25(23,24)12-17/h2-3,10,14,17H,4-9,11-12H2,1H3,(H,20,22)
• InChIKey: WDHHZKDDRFSXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-(5-fluoro-2-methylbenzyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7253595
• LogD (pH = 7.4): 0.67753243
• Log P: 0.8406936
• Molar Refractivity: 95.5101 cm^3
• Polarizability: 37.50334 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: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.51
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4