3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 729626
• Molecular Formular: C15H19F3N2O4S
• Molecular Mass: 380.3825696
• Monoisotopic Mass: 380.10176276
• SMILES: S(=O)(=O)(N1CCC(CC1)OC)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c1-24-12-5-7-20(8-6-12)25(22,23)13-4-2-3-11(9-13)14(21)19-10-15(16,17)18/h2-4,9,12H,5-8,10H2,1H3,(H,19,21)
• InChIKey: AFYIHNIZYIBYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-(4-methoxypiperidin-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0172273
• LogD (pH = 7.4): 1.0172273
• Log P: 1.0172274
• Molar Refractivity: 85.91 cm^3
• Polarizability: 32.64731 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.72
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5