N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]ethane-1-sulfonamide

• ChemBase ID: 498867
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: S(=O)(=O)(NCCCOc1ccc(CN2CCN(c3ncccc3)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H30N4O3S/c1-2-29(26,27)23-12-5-17-28-20-9-7-19(8-10-20)18-24-13-15-25(16-14-24)21-6-3-4-11-22-21/h3-4,6-11,23H,2,5,12-18H2,1H3
• InChIKey: OHVVGLKWKAKFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]ethanesulfonamide
• Synonyms: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827219
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13727781
• LogD (pH = 7.4): 1.631926
• Log P: 1.9578547
• Molar Refractivity: 116.5015 cm^3
• Polarizability: 45.3629 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.8
• LOG S: -4.0
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8