3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 659299
• Molecular Formular: C15H21FN2O4S
• Molecular Mass: 344.4016432
• Monoisotopic Mass: 344.12060638
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CO)(CCC2)CC)c(cc1)F)N
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H21FN2O4S/c1-2-15(10-19)6-3-7-18(9-15)14(20)12-8-11(23(17,21)22)4-5-13(12)16/h4-5,8,19H,2-3,6-7,9-10H2,1H3,(H2,17,21,22)
• InChIKey: KGVIPQQDQYHJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzenesulfonamide
• Synonyms: 3-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77707386
• LogD (pH = 7.4): 0.7743929
• Log P: 0.77710825
• Molar Refractivity: 84.6915 cm^3
• Polarizability: 32.861492 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.76
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 4