4-fluoro-3-[3-(3-methoxypropyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 576789
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CCC2)CCCOC)c(cc1)F)N
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H23FN2O4S/c1-23-9-3-5-12-4-2-8-19(11-12)16(20)14-10-13(24(18,21)22)6-7-15(14)17/h6-7,10,12H,2-5,8-9,11H2,1H3,(H2,18,21,22)
• InChIKey: RWJIFRVPOVOXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3308607
• LogD (pH = 7.4): 1.3281798
• Log P: 1.3308951
• Molar Refractivity: 89.7996 cm^3
• Polarizability: 34.75326 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.14
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6