N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase ID: 681387
• Molecular Formular: C24H25F3N4O2S
• Molecular Mass: 490.5411096
• Monoisotopic Mass: 490.16503172
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC(C(F)(F)F)c3ncccc3)CC2)cc1)c1ccccc1
• Canonical SMILES: FC(C(c1ccccn1)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1)(F)F
• InChI: InChI=1S/C24H25F3N4O2S/c25-24(26,27)23(22-8-4-5-15-28-22)29-18-13-16-31(17-14-18)20-11-9-19(10-12-20)30-34(32,33)21-6-2-1-3-7-21/h1-12,15,18,23,29-30H,13-14,16-17H2
• InChIKey: BMOHEGUVXSASNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(4-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: N-[4-(4-{[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.359983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7722068
• LogD (pH = 7.4): 3.9244719
• Log P: 3.9680383
• Molar Refractivity: 124.6041 cm^3
• Polarizability: 47.887497 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -5.22
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6