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

• ChemBase ID: 378141
• Molecular Formular: C23H23F3N4O2
• Molecular Mass: 444.4495296
• Monoisotopic Mass: 444.17731066
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2/c1-32-19-9-5-7-17(13-19)21-10-2-3-11-30(21)22(31)20-15-29(28-27-20)14-16-6-4-8-18(12-16)23(24,25)26/h4-9,12-13,15,21H,2-3,10-11,14H2,1H3
• InChIKey: SXKKDLGLSZEOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7833295
• LogD (pH = 7.4): 4.7833295
• Log P: 4.7833295
• Molar Refractivity: 125.2925 cm^3
• Polarizability: 42.113297 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -6.25
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4