3-{[(1-acetylpiperidin-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase ID: 372350
• Molecular Formular: C17H24FN3O4S
• Molecular Mass: 385.4535632
• Monoisotopic Mass: 385.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCC1CN(C(=O)C)CCC1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C17H24FN3O4S/c1-13(22)21-9-3-4-14(12-21)11-20-26(24,25)16-6-2-5-15(10-16)17(23)19-8-7-18/h2,5-6,10,14,20H,3-4,7-9,11-12H2,1H3,(H,19,23)
• InChIKey: YDSLBHBZPGIWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-acetylpiperidin-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC Traditional name: 3-{[(1-acetylpiperidin-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• Synonyms: 3-({[(1-acetylpiperidin-3-yl)methyl]amino}sulfonyl)-N-(2-fluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16589944
• LogD (pH = 7.4): -0.167146
• Log P: -0.16588329
• Molar Refractivity: 96.1294 cm^3
• Polarizability: 37.159416 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.51
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6