ethyl 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 455431
• Molecular Formular: C21H31NO4S
• Molecular Mass: 393.54014
• Monoisotopic Mass: 393.19737948
• SMILES: C1(C(=O)OCC)(CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)C(=O)OCC
• InChI: InChI=1S/C21H31NO4S/c1-5-26-19(23)21(12-14-25-4)10-6-13-22(16-21)15-18-8-7-17(27-18)9-11-20(2,3)24/h7-8,24H,5-6,10,12-16H2,1-4H3
• InChIKey: ODPVDKRHPHYGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34983104
• LogD (pH = 7.4): 2.0814424
• Log P: 3.3023603
• Molar Refractivity: 106.307 cm^3
• Polarizability: 42.074295 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -4.53
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7