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

• ChemBase ID: 573389
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(CC(=O)N2CCC(c3ncc[nH]3)CC2)[nH]nc1C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C13H18N6O/c1-9-16-11(18-17-9)8-12(20)19-6-2-10(3-7-19)13-14-4-5-15-13/h4-5,10H,2-3,6-8H2,1H3,(H,14,15)(H,16,17,18)
• InChIKey: IOBCVZAMOMBZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanone
• Synonyms: 4-(1H-imidazol-2-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.853302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67342305
• LogD (pH = 7.4): 0.07855462
• Log P: 0.13941422
• Molar Refractivity: 75.136 cm^3
• Polarizability: 27.838764 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.92
• LOG S: -1.73
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3