N-{2-[1-(3-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase ID: 833518
• Molecular Formular: C15H21FN2O3S
• Molecular Mass: 328.4022432
• Monoisotopic Mass: 328.12569176
• SMILES: S(=O)(=O)(N1C(CCNC(=O)C)CCCC1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C15H21FN2O3S/c1-12(19)17-9-8-14-6-2-3-10-18(14)22(20,21)15-7-4-5-13(16)11-15/h4-5,7,11,14H,2-3,6,8-10H2,1H3,(H,17,19)
• InChIKey: PUDJAUJETUMXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(3-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[1-(3-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(3-fluorophenyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.562275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1612864
• LogD (pH = 7.4): 1.1612864
• Log P: 1.1612864
• Molar Refractivity: 82.2969 cm^3
• Polarizability: 32.393097 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: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.17
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4