ethyl 3-[(3-methoxyphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate

• ChemBase ID: 716023
• Molecular Formular: C20H25NO5S2
• Molecular Mass: 423.5462
• Monoisotopic Mass: 423.11741491
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)c1ccsc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cscc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25NO5S2/c1-3-26-19(22)20(13-16-6-4-7-17(12-16)25-2)9-5-10-21(15-20)28(23,24)18-8-11-27-14-18/h4,6-8,11-12,14H,3,5,9-10,13,15H2,1-2H3
• InChIKey: TZECKJYIQBDHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-methoxyphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-methoxyphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-(3-thienylsulfonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5155065
• LogD (pH = 7.4): 3.5155065
• Log P: 3.5155065
• Molar Refractivity: 108.5209 cm^3
• Polarizability: 43.050663 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -3.36
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4