N-[7-(4-benzylpiperazine-1-carbonyl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase ID: 322741
• Molecular Formular: C28H30N6O3
• Molecular Mass: 498.5762
• Monoisotopic Mass: 498.23793885
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(Cc3ccccc3)CC1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)Cc1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C28H30N6O3/c1-32-26-23(28(36)34-14-12-33(13-15-34)18-20-6-4-3-5-7-20)16-22(30-25(35)19-37-2)17-24(26)31-27(32)21-8-10-29-11-9-21/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,30,35)
• InChIKey: AADXSIZSVUAJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(4-benzylpiperazine-1-carbonyl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[7-(4-benzylpiperazine-1-carbonyl)-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• Synonyms: N-[7-[(4-benzyl-1-piperazinyl)carbonyl]-1-methyl-2-(4-pyridinyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373068
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6736091
• LogD (pH = 7.4): 2.0754602
• Log P: 2.2234519
• Molar Refractivity: 153.6608 cm^3
• Polarizability: 55.62758 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.79
• LOG S: -4.2
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6