ethyl 3-benzyl-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate

• ChemBase ID: 631613
• Molecular Formular: C19H23NO4S2
• Molecular Mass: 393.52022
• Monoisotopic Mass: 393.10685022
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2ccccc2)CCC1)c1ccsc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cscc1)Cc1ccccc1
• InChI: InChI=1S/C19H23NO4S2/c1-2-24-18(21)19(13-16-7-4-3-5-8-16)10-6-11-20(15-19)26(22,23)17-9-12-25-14-17/h3-5,7-9,12,14H,2,6,10-11,13,15H2,1H3
• InChIKey: MZWQTQSMAODEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-(3-thienylsulfonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6731777
• LogD (pH = 7.4): 3.6731777
• Log P: 3.6731777
• Molar Refractivity: 102.0577 cm^3
• Polarizability: 40.511402 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.54
• LOG S: -3.42
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4