2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 334427
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H18N6O/c23-15(11-22-19-13-5-1-2-6-14(13)20-22)21-9-3-4-12(10-21)16-17-7-8-18-16/h1-2,5-8,12H,3-4,9-11H2,(H,17,18)
• InChIKey: ZFGITYYAGJKRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27915886
• LogD (pH = 7.4): 0.99245375
• Log P: 1.0351803
• Molar Refractivity: 96.3341 cm^3
• Polarizability: 33.542637 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.69
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3