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

• ChemBase ID: 708630
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(c2n(ccn2)CC2OCCC2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1CC1CCCO1
• InChI: InChI=1S/C15H22N6O/c1-2-13(22-9-1)10-20-8-7-17-15(20)14-11-21(19-18-14)12-3-5-16-6-4-12/h7-8,11-13,16H,1-6,9-10H2
• InChIKey: XOOZXRQROUAJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(oxolan-2-ylmethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-{4-[1-(oxolan-2-ylmethyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 4-{4-[1-(tetrahydrofuran-2-ylmethyl)-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): -2.6885293
• LogD (pH = 7.4): -2.0108628
• Log P: 0.5984039
• Molar Refractivity: 104.3106 cm^3
• Polarizability: 32.38073 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.9
• LOG S: -0.94
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4