4-({3-[5-(methanesulfonylmethyl)pyridin-2-yl]phenyl}methyl)morpholine

• ChemBase ID: 833904
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: S(=O)(=O)(Cc1cnc(c2cc(CN3CCOCC3)ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O3S/c1-24(21,22)14-16-5-6-18(19-12-16)17-4-2-3-15(11-17)13-20-7-9-23-10-8-20/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: RXVWCRGAEMREGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[5-(methanesulfonylmethyl)pyridin-2-yl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({3-[5-(methanesulfonylmethyl)pyridin-2-yl]phenyl}methyl)morpholine
• Synonyms: 4-(3-{5-[(methylsulfonyl)methyl]pyridin-2-yl}benzyl)morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.06
• LOG S: -0.77
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 95.2871 cm^3
• Polarizability: 38.925137 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.976166
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4058564
• LogD (pH = 7.4): 0.9682288
• Log P: 1.1139902