N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase ID: 848228
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C24H28N4O3S/c29-32(30,24-6-2-1-3-7-24)27-21-8-10-22(11-9-21)28-16-12-20(13-17-28)26-15-18-31-23-5-4-14-25-19-23/h1-11,14,19-20,26-27H,12-13,15-18H2
• InChIKey: RCDQUOBYGMHWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: N-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.330092
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.56307
• LogD (pH = 7.4): 0.8266947
• Log P: 1.7038074
• Molar Refractivity: 125.8705 cm^3
• Polarizability: 49.38716 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.19
• LOG S: -4.12
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8