ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 603332
• Molecular Formular: C19H20F2N2O3S
• Molecular Mass: 394.4355064
• Monoisotopic Mass: 394.11626995
• SMILES: C1(CN(C(=O)c2ncsc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cscn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O3S/c1-2-26-18(25)19(9-13-4-5-14(20)8-15(13)21)6-3-7-23(11-19)17(24)16-10-27-12-22-16/h4-5,8,10,12H,2-3,6-7,9,11H2,1H3
• InChIKey: VHJGBHZWKJRJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.467392
• LogD (pH = 7.4): 3.4673922
• Log P: 3.4673922
• Molar Refractivity: 97.1416 cm^3
• Polarizability: 36.668793 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -3.44
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4