2-(2-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 509960
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H21N7O2/c19-16(26)11-24-9-7-20-18(24)13-4-3-8-23(10-13)17(27)12-25-21-14-5-1-2-6-15(14)22-25/h1-2,5-7,9,13H,3-4,8,10-12H2,(H2,19,26)
• InChIKey: LCORUQJZEPKUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-{2-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.699586
• LogD (pH = 7.4): -0.09472956
• Log P: -0.07010291
• Molar Refractivity: 109.1376 cm^3
• Polarizability: 38.44931 Å^3
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.19
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 5