ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 742431
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C1(C(=O)OCC)(CN(Cc2nccs2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccs1)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-2-24-19(23)20(11-9-17-7-4-3-5-8-17)10-6-13-22(16-20)15-18-21-12-14-25-18/h3-5,7-8,12,14H,2,6,9-11,13,15-16H2,1H3
• InChIKey: VGNFHKQWWIZWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-phenylethyl)-1-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9525439
• LogD (pH = 7.4): 3.595414
• Log P: 3.9572775
• Molar Refractivity: 100.6797 cm^3
• Polarizability: 39.514362 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -3.71
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6