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

• ChemBase ID: 664143
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(c2n(C(Cc3cnccc3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(n1ccnc1c1nnn(c1)C1CCNCC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N7/c1-14(11-15-3-2-6-20-12-15)24-10-9-21-18(24)17-13-25(23-22-17)16-4-7-19-8-5-16/h2-3,6,9-10,12-14,16,19H,4-5,7-8,11H2,1H3
• InChIKey: GASWBHWRIQZIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.137167
• LogD (pH = 7.4): -1.2218663
• Log P: 1.3918518
• Molar Refractivity: 117.6854 cm^3
• Polarizability: 37.343204 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -0.78
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5