N-(2-fluoroethyl)-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 464595
• Molecular Formular: C18H26FN3O3S
• Molecular Mass: 383.4807432
• Monoisotopic Mass: 383.16789093
• SMILES: S(=O)(=O)(N1CC(N2C(C)CCCC2)C1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H26FN3O3S/c1-14-5-2-3-10-22(14)16-12-21(13-16)26(24,25)17-7-4-6-15(11-17)18(23)20-9-8-19/h4,6-7,11,14,16H,2-3,5,8-10,12-13H2,1H3,(H,20,23)
• InChIKey: BWIUXPLIWPBLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-(2-fluoroethyl)-3-[3-(2-methylpiperidin-1-yl)azetidin-1-ylsulfonyl]benzamide
• Synonyms: N-(2-fluoroethyl)-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.081858635
• LogD (pH = 7.4): 1.3613312
• Log P: 1.4757626
• Molar Refractivity: 98.8657 cm^3
• Polarizability: 38.514908 Å^3
• Polar Surface Area: 69.72 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: 2.3
• LOG S: -3.96
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5