4-{2-[1-(3-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}morpholine

• ChemBase ID: 684336
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N1C(CCN2CCOCC2)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H28N2O4S/c1-23-17-6-4-7-18(15-17)25(21,22)20-9-3-2-5-16(20)8-10-19-11-13-24-14-12-19/h4,6-7,15-16H,2-3,5,8-14H2,1H3
• InChIKey: GBTLLHMRDGFRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(3-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[1-(3-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}morpholine
• Synonyms: 4-(2-{1-[(3-methoxyphenyl)sulfonyl]-2-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6612055
• LogD (pH = 7.4): 1.5949032
• Log P: 1.6391945
• Molar Refractivity: 98.2437 cm^3
• Polarizability: 39.153046 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -3.0
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5