4-fluoro-3-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 510827
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CO)(CCC2)CCC)c(cc1)F)N
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H23FN2O4S/c1-2-6-16(11-20)7-3-8-19(10-16)15(21)13-9-12(24(18,22)23)4-5-14(13)17/h4-5,9,20H,2-3,6-8,10-11H2,1H3,(H2,18,22,23)
• InChIKey: ATYLAZYGUOXDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2216425
• LogD (pH = 7.4): 1.2189616
• Log P: 1.221677
• Molar Refractivity: 89.2925 cm^3
• Polarizability: 34.684864 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.32
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5