ethyl 3-benzyl-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 842771
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: C1(C(=O)OCC)(CN(Cc2n(c3nccs3)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1nccs1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O2S/c1-2-28-21(27)23(16-19-8-4-3-5-9-19)11-7-13-25(18-23)17-20-10-6-14-26(20)22-24-12-15-29-22/h3-6,8-10,12,14-15H,2,7,11,13,16-18H2,1H3
• InChIKey: YVPAHZZHFUHTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0970225
• LogD (pH = 7.4): 3.8409734
• Log P: 5.005312
• Molar Refractivity: 125.8549 cm^3
• Polarizability: 44.98327 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -3.4
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6