1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine

• ChemBase ID: 639191
• Molecular Formular: C22H22F2N4O2
• Molecular Mass: 412.4324864
• Monoisotopic Mass: 412.1710824
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N4O2/c1-30-16-7-4-6-15(12-16)21-10-2-3-11-28(21)22(29)20-14-27(26-25-20)13-17-18(23)8-5-9-19(17)24/h4-9,12,14,21H,2-3,10-11,13H2,1H3
• InChIKey: YAJWSNVMKGXXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine
• Synonyms: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(3-methoxyphenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1908846
• LogD (pH = 7.4): 4.1908846
• Log P: 4.1908846
• Molar Refractivity: 119.7516 cm^3
• Polarizability: 40.44685 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -5.03
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4