ethyl 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 332615
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4O3/c1-2-26-18(25)14-7-5-9-22(10-14)17(24)16-12-23(21-20-16)11-13-6-3-4-8-15(13)19/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
• InChIKey: MVNVXAVLZCUEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3029678
• LogD (pH = 7.4): 2.302968
• Log P: 2.302968
• Molar Refractivity: 104.3928 cm^3
• Polarizability: 34.99716 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.87
• LOG S: -3.87
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4