1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 452090
• Molecular Formular: C18H30N6
• Molecular Mass: 330.471
• Monoisotopic Mass: 330.25319499
• SMILES: n1(c(nnc1C1CCN(CC(C)(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H30N6/c1-5-24-16(12-23-11-8-19-14-23)20-21-17(24)15-6-9-22(10-7-15)13-18(2,3)4/h8,11,14-15H,5-7,9-10,12-13H2,1-4H3
• InChIKey: JBZPQFKVUVRQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.24
• LOG S: -2.52
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.2222176
• LogD (pH = 7.4): -0.29671755
• Log P: 1.6096483
• Molar Refractivity: 98.9747 cm^3
• Polarizability: 37.168663 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0