1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase ID: 357371
• Molecular Formular: C21H20ClF2N5O
• Molecular Mass: 431.8662064
• Monoisotopic Mass: 431.13244441
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H20ClF2N5O/c22-19-11-18(24)5-4-16(19)13-29-14-20(25-26-29)21(30)28-8-6-27(7-9-28)12-15-2-1-3-17(23)10-15/h1-5,10-11,14H,6-9,12-13H2
• InChIKey: XBPSFYNEDBJQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[(3-fluorophenyl)methyl]piperazine
• Synonyms: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-fluorobenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2773037
• LogD (pH = 7.4): 3.8729696
• Log P: 3.8895872
• Molar Refractivity: 122.3311 cm^3
• Polarizability: 41.36074 Å^3
• Polar Surface Area: 54.26 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: 3.61
• LOG S: -4.0
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5