N3-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 327319
• Molecular Formular: C15H20FN3O4S
• Molecular Mass: 357.4004032
• Monoisotopic Mass: 357.11585536
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H20FN3O4S/c16-12-3-5-13(6-4-12)24(22,23)9-7-18-14(20)11-2-1-8-19(10-11)15(17)21/h3-6,11H,1-2,7-10H2,(H2,17,21)(H,18,20)
• InChIKey: LVFIPNRXIBQNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(4-fluorobenzenesulfonyl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33380973
• LogD (pH = 7.4): -0.33380964
• Log P: -0.3338096
• Molar Refractivity: 85.6952 cm^3
• Polarizability: 33.692867 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.11
• LOG S: -2.17
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5