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

• ChemBase ID: 369427
• Molecular Formular: C17H18N10
• Molecular Mass: 362.39182
• Monoisotopic Mass: 362.17159063
• SMILES: c1(c2n(c3cc(n4nnnc4)ccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H18N10/c1-2-14(10-15(3-1)27-12-20-22-24-27)25-9-8-19-17(25)16-11-26(23-21-16)13-4-6-18-7-5-13/h1-3,8-13,18H,4-7H2
• InChIKey: SQMLTWBHYZJEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.381412
• LogD (pH = 7.4): -1.7336346
• Log P: 0.87519765
• Molar Refractivity: 133.0877 cm^3
• Polarizability: 38.883255 Å^3
• Polar Surface Area: 104.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.89
• LOG S: -1.59
• Polar Surface Area: 104.16 Å^2
• Rotatable Bonds: 4