4-(4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 388736
• Molecular Formular: C17H18N10O
• Molecular Mass: 378.39122
• Monoisotopic Mass: 378.16650525
• SMILES: c1(c2n(c3ccc(Oc4nnn[nH]4)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H18N10O/c1-3-14(28-17-21-23-24-22-17)4-2-12(1)26-10-9-19-16(26)15-11-27(25-20-15)13-5-7-18-8-6-13/h1-4,9-11,13,18H,5-8H2,(H,21,22,23,24)
• InChIKey: NZSDMKVESUFOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6582357
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.50805974
• LogD (pH = 7.4): -0.47577325
• Log P: -0.47660777
• Molar Refractivity: 134.1275 cm^3
• Polarizability: 38.973206 Å^3
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.1
• LOG S: -1.89
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 5