ethyl 3-[(3-methoxyphenyl)methyl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxylate

• ChemBase ID: 743047
• Molecular Formular: C21H27NO5S2
• Molecular Mass: 437.57278
• Monoisotopic Mass: 437.13306497
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1scc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27NO5S2/c1-4-27-20(23)21(13-17-7-5-8-18(12-17)26-3)9-6-10-22(15-21)29(24,25)19-11-16(2)14-28-19/h5,7-8,11-12,14H,4,6,9-10,13,15H2,1-3H3
• InChIKey: RGLWBCBTPOSJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-methoxyphenyl)methyl]-1-(4-methylthiophen-2-ylsulfonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-[(4-methyl-2-thienyl)sulfonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.194924
• LogD (pH = 7.4): 4.194924
• Log P: 4.194924
• Molar Refractivity: 112.722 cm^3
• Polarizability: 44.810486 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.96
• LOG S: -3.96
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4