3-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methyl-1H-imidazole-4-carbonyl)piperidine

• ChemBase ID: 824069
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc([nH]c1)C)C(=O)N1CC(Cn2nnc(c2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(n1)C)N1CCCC(C1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-21-11-19(22-15)20(27)25-9-5-8-17(12-25)13-26-14-18(23-24-26)10-16-6-3-2-4-7-16/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)
• InChIKey: SLFWBFOROLMLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methyl-1H-imidazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[(4-benzyl-1,2,3-triazol-1-yl)methyl]-1-(2-methyl-1H-imidazole-4-carbonyl)piperidine
• Synonyms: 3-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(2-methyl-1H-imidazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.424884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9596933
• LogD (pH = 7.4): 1.9860305
• Log P: 1.9864174
• Molar Refractivity: 114.7673 cm^3
• Polarizability: 38.958256 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.08
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5