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

• ChemBase ID: 336700
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c2n(CC3Oc4c(OC3)cccc4)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-2-4-18-17(3-1)26-13-15(27-18)11-24-10-9-21-19(24)16-12-25(23-22-16)14-5-7-20-8-6-14/h1-4,9-10,12,14-15,20H,5-8,11,13H2
• InChIKey: YISBAQZNHWKSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7323992
• LogD (pH = 7.4): -1.0548298
• Log P: 1.5544353
• Molar Refractivity: 120.7725 cm^3
• Polarizability: 38.953423 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -1.44
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4