4-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}morpholine

• ChemBase ID: 855908
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22N2O4S/c1-14-5-7-19(8-6-14)24(21,22)16-4-2-3-15(13-16)17(20)18-9-11-23-12-10-18/h2-5,13H,6-12H2,1H3
• InChIKey: RJCWGCDJKQXZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}morpholine
• IUPAC Traditional name: 4-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzoyl]morpholine
• Synonyms: 4-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]benzoyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99383384
• LogD (pH = 7.4): 0.9938339
• Log P: 0.9938339
• Molar Refractivity: 93.3422 cm^3
• Polarizability: 35.880478 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.49
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2