ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 366732
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C18H28N2O4S/c1-5-24-17(21)18(13-16-10-7-6-9-15(16)2)11-8-12-20(14-18)25(22,23)19(3)4/h6-7,9-10H,5,8,11-14H2,1-4H3
• InChIKey: QDXIORXMXKIJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(dimethylamino)sulfonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2829275
• LogD (pH = 7.4): 2.2829287
• Log P: 2.2829287
• Molar Refractivity: 98.4122 cm^3
• Polarizability: 39.237267 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.48
• LOG S: -3.5
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3