4-[(4-methanesulfonylphenyl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase ID: 360756
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: S(=O)(=O)(c1ccc(CN2CC(c3cnccc3)OCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C17H20N2O3S/c1-23(20,21)16-6-4-14(5-7-16)12-19-9-10-22-17(13-19)15-3-2-8-18-11-15/h2-8,11,17H,9-10,12-13H2,1H3
• InChIKey: QGDXTRAHOCMMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methanesulfonylphenyl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC Traditional name: 4-[(4-methanesulfonylphenyl)methyl]-2-(pyridin-3-yl)morpholine
• Synonyms: 4-[4-(methylsulfonyl)benzyl]-2-pyridin-3-ylmorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.040724
• LogD (pH = 7.4): 1.1021792
• Log P: 1.1030184
• Molar Refractivity: 89.8047 cm^3
• Polarizability: 35.690193 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: 0.48
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4