4-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 855854
• Molecular Formular: C16H23FN2O4S
• Molecular Mass: 358.4282232
• Monoisotopic Mass: 358.13625645
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23FN2O4S/c17-14-5-1-6-15(10-14)23-12-13-4-2-8-19(11-13)16(20)7-3-9-24(18,21)22/h1,5-6,10,13H,2-4,7-9,11-12H2,(H2,18,21,22)
• InChIKey: RMFLPFIFMIDJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55807656
• LogD (pH = 7.4): 0.55805784
• Log P: 0.5580771
• Molar Refractivity: 88.2651 cm^3
• Polarizability: 34.981186 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.99
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 7