ethyl 4-(oxan-2-ylmethyl)-1-(thiophene-3-sulfonyl)piperidine-4-carboxylate

• ChemBase ID: 519279
• Molecular Formular: C18H27NO5S2
• Molecular Mass: 401.54068
• Monoisotopic Mass: 401.13306497
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cscc1)CC1CCCCO1
• InChI: InChI=1S/C18H27NO5S2/c1-2-23-17(20)18(13-15-5-3-4-11-24-15)7-9-19(10-8-18)26(21,22)16-6-12-25-14-16/h6,12,14-15H,2-5,7-11,13H2,1H3
• InChIKey: XVDWTHYOLIAUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(oxan-2-ylmethyl)-1-(thiophene-3-sulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(oxan-2-ylmethyl)-1-(thiophene-3-sulfonyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(tetrahydro-2H-pyran-2-ylmethyl)-1-(3-thienylsulfonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5000474
• LogD (pH = 7.4): 2.5000474
• Log P: 2.5000474
• Molar Refractivity: 100.6088 cm^3
• Polarizability: 40.15077 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -3.45
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4