4-({2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)thiomorpholine

• ChemBase ID: 563840
• Molecular Formular: C19H31N3OS
• Molecular Mass: 349.53394
• Monoisotopic Mass: 349.21878363
• SMILES: c1(CN2CCSCC2)c(OCCN2CCN(CC2)CC)cccc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1CN1CCSCC1
• InChI: InChI=1S/C19H31N3OS/c1-2-20-7-9-21(10-8-20)11-14-23-19-6-4-3-5-18(19)17-22-12-15-24-16-13-22/h3-6H,2,7-17H2,1H3
• InChIKey: LDLVSFVHFCJVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• IUPAC Traditional name: 4-({2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• Synonyms: 4-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5740626
• LogD (pH = 7.4): 0.8617604
• Log P: 2.340702
• Molar Refractivity: 105.2418 cm^3
• Polarizability: 41.146935 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -2.19
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 7