1-[3-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 650453
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(n(nc(n1)C)C1CCCCC1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-13-18-17(21(19-13)15-8-4-3-5-9-15)14-7-6-10-20(11-14)16(22)12-23-2/h14-15H,3-12H2,1-2H3
• InChIKey: KLBLPAYHXJNWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[3-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
• Synonyms: 3-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83055
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7432295
• LogD (pH = 7.4): 1.7432921
• Log P: 1.7432929
• Molar Refractivity: 100.5117 cm^3
• Polarizability: 34.180416 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.9
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4