3-[(1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propan-2-yl)oxy]pyridine

• ChemBase ID: 375173
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(c2n(ccn2)CC(Oc2cnccc2)C)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(Cn1ccnc1c1nnn(c1)C1CCNCC1)Oc1cccnc1
• InChI: InChI=1S/C18H23N7O/c1-14(26-16-3-2-6-20-11-16)12-24-10-9-21-18(24)17-13-25(23-22-17)15-4-7-19-8-5-15/h2-3,6,9-11,13-15,19H,4-5,7-8,12H2,1H3
• InChIKey: LFLDCTUAXAHHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propan-2-yl)oxy]pyridine
• IUPAC Traditional name: 3-[(1-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}propan-2-yl)oxy]pyridine
• Synonyms: 3-{1-methyl-2-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]ethoxy}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3318434
• LogD (pH = 7.4): -1.5874386
• Log P: 1.0227671
• Molar Refractivity: 118.87 cm^3
• Polarizability: 38.10273 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.3
• LOG S: -2.33
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 6