4-fluoro-3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 537331
• Molecular Formular: C16H19FN4O3S
• Molecular Mass: 366.4104632
• Monoisotopic Mass: 366.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(Cn3cncc3)CCC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCC(C1)Cn1cncc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19FN4O3S/c17-15-4-3-13(25(18,23)24)8-14(15)16(22)21-6-1-2-12(10-21)9-20-7-5-19-11-20/h3-5,7-8,11-12H,1-2,6,9-10H2,(H2,18,23,24)
• InChIKey: VYDZLZPJMMAGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09540667
• LogD (pH = 7.4): 0.36612362
• Log P: 0.43721694
• Molar Refractivity: 91.3958 cm^3
• Polarizability: 34.956806 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -2.44
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4