methyl 3-{[3-(morpholin-4-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase ID: 449440
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C15H22N2O5S2/c1-21-15(18)14-13(4-10-23-14)24(19,20)17-5-2-3-12(11-17)16-6-8-22-9-7-16/h4,10,12H,2-3,5-9,11H2,1H3
• InChIKey: FVWDLJAGYUFYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(morpholin-4-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[3-(morpholin-4-yl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• Synonyms: methyl 3-{[3-(4-morpholinyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.81688774
• LogD (pH = 7.4): 1.2007555
• Log P: 1.2086957
• Molar Refractivity: 91.2293 cm^3
• Polarizability: 36.194984 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.65
• LOG S: -0.67
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3