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

• ChemBase ID: 500405
• Molecular Formular: C19H21NO6S2
• Molecular Mass: 423.50314
• Monoisotopic Mass: 423.0810294
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H21NO6S2/c1-25-15-8-4-3-7-14(15)17(21)13-6-5-10-20(12-13)28(23,24)16-9-11-27-18(16)19(22)26-2/h3-4,7-9,11,13H,5-6,10,12H2,1-2H3
• InChIKey: BLEACFHHSBKHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770742
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.768573
• LogD (pH = 7.4): 2.768573
• Log P: 2.768573
• Molar Refractivity: 105.4327 cm^3
• Polarizability: 41.32034 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.46
• LOG S: -3.39
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 4