[4-({methyl[2-(phenylsulfanyl)ethyl]amino}methyl)oxan-4-yl]methanol

• ChemBase ID: 663513
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: C1(CN(CCSc2ccccc2)C)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN(CCSc1ccccc1)C
• InChI: InChI=1S/C16H25NO2S/c1-17(9-12-20-15-5-3-2-4-6-15)13-16(14-18)7-10-19-11-8-16/h2-6,18H,7-14H2,1H3
• InChIKey: KPLPXQPCMNPUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({methyl[2-(phenylsulfanyl)ethyl]amino}methyl)oxan-4-yl]methanol
• IUPAC Traditional name: [4-({methyl[2-(phenylsulfanyl)ethyl]amino}methyl)oxan-4-yl]methanol
• Synonyms: [4-({methyl[2-(phenylthio)ethyl]amino}methyl)tetrahydro-2H-pyran-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2925626
• LogD (pH = 7.4): 0.32593247
• Log P: 1.8794386
• Molar Refractivity: 86.5055 cm^3
• Polarizability: 33.901024 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -2.19
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7