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

• ChemBase ID: 315518
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCCc1ccccc1
• Canonical SMILES: C(Cn1ccnc1c1nnn(c1)C1CCNCC1)CCc1ccccc1
• InChI: InChI=1S/C20H26N6/c1-2-6-17(7-3-1)8-4-5-14-25-15-13-22-20(25)19-16-26(24-23-19)18-9-11-21-12-10-18/h1-3,6-7,13,15-16,18,21H,4-5,8-12,14H2
• InChIKey: UFUPDRWSRKBWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20734058
• LogD (pH = 7.4): 0.4727825
• Log P: 3.0820866
• Molar Refractivity: 124.6255 cm^3
• Polarizability: 40.095028 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.61
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7