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

• ChemBase ID: 832176
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-14-19-8-10-22(14)11-15-5-4-9-23(12-15)18(25)13-24-20-16-6-2-3-7-17(16)21-24/h2-3,6-8,10,15H,4-5,9,11-13H2,1H3
• InChIKey: MCDXVDYAKRPOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13266885
• LogD (pH = 7.4): 0.90112007
• Log P: 1.1452867
• Molar Refractivity: 105.8288 cm^3
• Polarizability: 37.147896 Å^3
• Polar Surface Area: 68.84 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: 1.86
• LOG S: -3.26
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4