ethyl 4-(5-acetylthiophene-3-amido)piperidine-1-carboxylate

• ChemBase ID: 687929
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O4S/c1-3-21-15(20)17-6-4-12(5-7-17)16-14(19)11-8-13(10(2)18)22-9-11/h8-9,12H,3-7H2,1-2H3,(H,16,19)
• InChIKey: NBJQGXZNXQKVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5-acetylthiophene-3-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(5-acetylthiophene-3-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(5-acetyl-3-thienyl)carbonyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74789053
• LogD (pH = 7.4): 0.7478906
• Log P: 0.74789065
• Molar Refractivity: 83.4203 cm^3
• Polarizability: 31.593569 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.33
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5