ethyl 2-[1-(thiophene-3-sulfonyl)piperidin-2-yl]acetate

• ChemBase ID: 320056
• Molecular Formular: C13H19NO4S2
• Molecular Mass: 317.42426
• Monoisotopic Mass: 317.07555009
• SMILES: S(=O)(=O)(N1C(CC(=O)OCC)CCCC1)c1ccsc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1cscc1
• InChI: InChI=1S/C13H19NO4S2/c1-2-18-13(15)9-11-5-3-4-7-14(11)20(16,17)12-6-8-19-10-12/h6,8,10-11H,2-5,7,9H2,1H3
• InChIKey: VOZFTWWXMMTMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(thiophene-3-sulfonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(thiophene-3-sulfonyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-(3-thienylsulfonyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.934902
• LogD (pH = 7.4): 1.934902
• Log P: 1.934902
• Molar Refractivity: 77.229 cm^3
• Polarizability: 30.986261 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -3.69
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5