3-(1-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)piperidine

• ChemBase ID: 430076
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: n1nc(cn1Cc1c(n2ncnc2)cccc1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nnn(c1)Cc1ccccc1n1cncn1
• InChI: InChI=1S/C16H19N7/c1-2-6-16(23-12-18-11-19-23)14(4-1)9-22-10-15(20-21-22)13-5-3-7-17-8-13/h1-2,4,6,10-13,17H,3,5,7-9H2
• InChIKey: SYHLLVATTTWSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6559179
• LogD (pH = 7.4): -0.66923356
• Log P: 1.5348575
• Molar Refractivity: 100.3359 cm^3
• Polarizability: 33.732853 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -1.16
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4