1-acetyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 777041
• Molecular Formular: C16H21FN2O4S
• Molecular Mass: 356.4123432
• Monoisotopic Mass: 356.12060638
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1CN(C(=O)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O4S/c1-12(20)19-9-2-3-13(11-19)16(21)18-8-10-24(22,23)15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-11H2,1H3,(H,18,21)
• InChIKey: CJQYOQVFDGXVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.642037E-4
• LogD (pH = 7.4): -2.6411662E-4
• Log P: -2.6407067E-4
• Molar Refractivity: 87.0185 cm^3
• Polarizability: 34.353096 Å^3
• Polar Surface Area: 83.55 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: 0.13
• LOG S: -3.22
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5