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

• ChemBase ID: 606022
• Molecular Formular: C23H28N4O3S2
• Molecular Mass: 472.62342
• Monoisotopic Mass: 472.16028278
• SMILES: S(=O)(=O)(c1sccc1)NCCCOc1ccc(CN2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: O=S(=O)(c1cccs1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H28N4O3S2/c28-32(29,23-6-3-18-31-23)25-12-4-17-30-21-9-7-20(8-10-21)19-26-13-15-27(16-14-26)22-5-1-2-11-24-22/h1-3,5-11,18,25H,4,12-17,19H2
• InChIKey: DXYZTYLRBBOUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4153042
• LogD (pH = 7.4): 3.1697464
• Log P: 3.347359
• Molar Refractivity: 128.0438 cm^3
• Polarizability: 49.927773 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: 3.82
• LOG S: -4.89
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 9