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

• ChemBase ID: 320171
• Molecular Formular: C19H21F3N4O3
• Molecular Mass: 410.3902496
• Monoisotopic Mass: 410.15657521
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O3/c1-2-29-18(28)16-8-3-4-9-26(16)17(27)15-12-25(24-23-15)11-13-6-5-7-14(10-13)19(20,21)22/h5-7,10,12,16H,2-4,8-9,11H2,1H3
• InChIKey: XUFMRRHUKGMJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.349402
• LogD (pH = 7.4): 3.3494022
• Log P: 3.3494022
• Molar Refractivity: 109.8941 cm^3
• Polarizability: 36.478188 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.99
• LOG S: -5.34
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4