ethyl 3-(2-phenylethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 516528
• Molecular Formular: C23H27NO5S
• Molecular Mass: 429.52918
• Monoisotopic Mass: 429.16099397
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)OCC)(CCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1scc2c1OCCO2)CCc1ccccc1
• InChI: InChI=1S/C23H27NO5S/c1-2-27-22(26)23(11-9-17-7-4-3-5-8-17)10-6-12-24(16-23)21(25)20-19-18(15-30-20)28-13-14-29-19/h3-5,7-8,15H,2,6,9-14,16H2,1H3
• InChIKey: QQKMDFLVNODHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-phenylethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-phenylethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-(2-phenylethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.007928
• LogD (pH = 7.4): 4.007928
• Log P: 4.007928
• Molar Refractivity: 114.3207 cm^3
• Polarizability: 44.21334 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -4.37
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5