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

• ChemBase ID: 421576
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(NCc1c(N2CCN(c3c(OC)cccc3)CC2)nccc1)CC
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNS(=O)(=O)CC
• InChI: InChI=1S/C19H26N4O3S/c1-3-27(24,25)21-15-16-7-6-10-20-19(16)23-13-11-22(12-14-23)17-8-4-5-9-18(17)26-2/h4-10,21H,3,11-15H2,1-2H3
• InChIKey: XHPIHAGKJYUEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.907024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.311383
• LogD (pH = 7.4): 1.9644164
• Log P: 1.9872943
• Molar Refractivity: 108.0456 cm^3
• Polarizability: 41.305103 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -4.66
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4