4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 718147
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: S1(=O)(=O)CCN(Cc2c(OCCN3CCN(CC3)C)cccc2)CC1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H29N3O3S/c1-19-6-8-20(9-7-19)10-13-24-18-5-3-2-4-17(18)16-21-11-14-25(22,23)15-12-21/h2-5H,6-16H2,1H3
• InChIKey: MARFZCPPUPSSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.369838
• LogD (pH = 7.4): -0.5945396
• Log P: 0.28309223
• Molar Refractivity: 100.7349 cm^3
• Polarizability: 40.396027 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.5
• LOG S: -0.44
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6