1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine

• ChemBase ID: 557531
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1n(cc(n1)CN1CCN(c2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H20N6/c1-2-4-18(5-3-1)24-15-16(20-21-24)14-22-10-12-23(13-11-22)17-6-8-19-9-7-17/h1-9,15H,10-14H2
• InChIKey: BWPPZLAYDSQJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-pyridin-4-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.64925593
• LogD (pH = 7.4): 1.371243
• Log P: 2.2216246
• Molar Refractivity: 95.1889 cm^3
• Polarizability: 36.369846 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -2.15
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4