4-(1-butyl-1H-imidazol-2-yl)-1-(2-fluorobenzenesulfonyl)piperidine

• ChemBase ID: 714143
• Molecular Formular: C18H24FN3O2S
• Molecular Mass: 365.4654632
• Monoisotopic Mass: 365.15732624
• SMILES: S(=O)(=O)(c1c(F)cccc1)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C18H24FN3O2S/c1-2-3-11-21-14-10-20-18(21)15-8-12-22(13-9-15)25(23,24)17-7-5-4-6-16(17)19/h4-7,10,14-15H,2-3,8-9,11-13H2,1H3
• InChIKey: CLVLZLLVGJACMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-(2-fluorobenzenesulfonyl)piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-(2-fluorobenzenesulfonyl)piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-[(2-fluorophenyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3097813
• LogD (pH = 7.4): 2.9605448
• Log P: 2.9912026
• Molar Refractivity: 96.1877 cm^3
• Polarizability: 37.464172 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.48
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5