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

• ChemBase ID: 627721
• Molecular Formular: C17H28N6
• Molecular Mass: 316.44442
• Monoisotopic Mass: 316.23754493
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(CC(C)(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H28N6/c1-17(2,3)12-22-8-5-6-14(10-22)16-20-19-15(21(16)4)11-23-9-7-18-13-23/h7,9,13-14H,5-6,8,10-12H2,1-4H3
• InChIKey: KTVNVLSWUDMAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4049985
• LogD (pH = 7.4): -0.45204258
• Log P: 1.4087479
• Molar Refractivity: 94.0721 cm^3
• Polarizability: 35.327213 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -2.0
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5