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

• ChemBase ID: 746402
• Molecular Formular: C22H20F2N4O2
• Molecular Mass: 410.4166064
• Monoisotopic Mass: 410.15543234
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H20F2N4O2/c23-18-9-4-10-19(24)17(18)13-28-14-20(25-26-28)22(30)27-11-5-8-16(12-27)21(29)15-6-2-1-3-7-15/h1-4,6-7,9-10,14,16H,5,8,11-13H2
• InChIKey: FFWKWLFBFOYXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.389387
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6972067
• LogD (pH = 7.4): 3.697207
• Log P: 3.697207
• Molar Refractivity: 118.9086 cm^3
• Polarizability: 39.83804 Å^3
• Polar Surface Area: 68.09 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: 2.8
• LOG S: -4.72
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5