ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 353104
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: C1(C(=O)OCC)(CN(Cc2nccs2)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccs1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-2-25-20(24)21(11-6-10-18-8-4-3-5-9-18)12-7-14-23(17-21)16-19-22-13-15-26-19/h3-6,8-10,13,15H,2,7,11-12,14,16-17H2,1H3/b10-6+
• InChIKey: XWFWESPXNKQCIH-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1024241
• LogD (pH = 7.4): 3.751568
• Log P: 4.1226244
• Molar Refractivity: 106.3973 cm^3
• Polarizability: 41.188927 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: 4.38
• LOG S: -3.73
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6