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

• ChemBase ID: 652050
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: C(=O)(C1CN(CC(=O)OCC)CCC1)c1sccc1
• Canonical SMILES: CCOC(=O)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C14H19NO3S/c1-2-18-13(16)10-15-7-3-5-11(9-15)14(17)12-6-4-8-19-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3
• InChIKey: VQBNDYRAOBZQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(thiophene-2-carbonyl)piperidin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(thiophene-2-carbonyl)piperidin-1-yl]acetate
• Synonyms: ethyl [3-(2-thienylcarbonyl)piperidin-1-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350127
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7576694
• LogD (pH = 7.4): 2.06135
• Log P: 2.0669932
• Molar Refractivity: 74.5253 cm^3
• Polarizability: 29.05484 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -2.48
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6