3-(1H-imidazol-1-ylmethyl)-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase ID: 794397
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: n1c(c[nH]c1)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: C1CC(CN(C1)Cc1c[nH]cn1)Cn1cncc1
• InChI: InChI=1S/C13H19N5/c1-2-12(8-18-5-3-14-11-18)7-17(4-1)9-13-6-15-10-16-13/h3,5-6,10-12H,1-2,4,7-9H2,(H,15,16)
• InChIKey: GQOIXIXHFLESDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-(1H-imidazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-(1H-imidazol-4-ylmethyl)piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-(1H-imidazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1264882
• LogD (pH = 7.4): -0.37553975
• Log P: 0.29489043
• Molar Refractivity: 71.125 cm^3
• Polarizability: 27.155268 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.33
• LOG S: -1.01
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4