4-[4-(1-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 569108
• Molecular Formular: C17H24N8O2
• Molecular Mass: 372.42486
• Monoisotopic Mass: 372.20222205
• SMILES: c1(c2n(C(c3nc(no3)CCOC)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: COCCc1noc(n1)C(n1ccnc1c1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C17H24N8O2/c1-12(17-20-15(22-27-17)5-10-26-2)24-9-8-19-16(24)14-11-25(23-21-14)13-3-6-18-7-4-13/h8-9,11-13,18H,3-7,10H2,1-2H3
• InChIKey: BSBRRPCLTYYCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 4-[4-(1-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazol-2-yl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 4-[4-(1-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-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): -2.7335088
• LogD (pH = 7.4): -1.9682423
• Log P: 0.6672613
• Molar Refractivity: 120.8827 cm^3
• Polarizability: 37.784855 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.85
• LOG S: -1.49
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 7