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

• ChemBase ID: 337125
• Molecular Formular: C18H21ClFN5O3
• Molecular Mass: 409.8424432
• Monoisotopic Mass: 409.13169546
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN5O3/c1-2-28-18(27)24-7-5-14(6-8-24)21-17(26)16-11-25(23-22-16)10-12-3-4-13(20)9-15(12)19/h3-4,9,11,14H,2,5-8,10H2,1H3,(H,21,26)
• InChIKey: ZQWLWCZDXBIYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.832525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1814158
• LogD (pH = 7.4): 2.1814017
• Log P: 2.181416
• Molar Refractivity: 112.6498 cm^3
• Polarizability: 38.10749 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -5.94
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4