4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 660008
• Molecular Formular: C21H27FN2O2S
• Molecular Mass: 390.5146832
• Monoisotopic Mass: 390.17772733
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CCc3ccc(F)cc3)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O2S/c1-23-27(25,26)21-12-8-19(9-13-21)16-24-14-2-3-18(15-24)5-4-17-6-10-20(22)11-7-17/h6-13,18,23H,2-5,14-16H2,1H3
• InChIKey: HMEWYQWRFPQKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylbenzenesulfonamide
• Synonyms: 4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.184464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2624484
• LogD (pH = 7.4): 3.0155642
• Log P: 3.986947
• Molar Refractivity: 107.7823 cm^3
• Polarizability: 42.136257 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -4.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6