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

• ChemBase ID: 643993
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H24N6O/c1-26-17-4-2-3-15(13-17)7-11-24-12-10-21-19(24)18-14-25(23-22-18)16-5-8-20-9-6-16/h2-4,10,12-14,16,20H,5-9,11H2,1H3
• InChIKey: AVIMVESDVBFJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2538284
• LogD (pH = 7.4): -0.5740213
• Log P: 2.0352778
• Molar Refractivity: 121.8867 cm^3
• Polarizability: 38.9181 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -1.79
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6