2-(2-{1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 639162
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N6O2/c20-16(26)12-25-10-7-21-19(25)13-5-8-24(9-6-13)18(27)11-17-22-14-3-1-2-4-15(14)23-17/h1-4,7,10,13H,5-6,8-9,11-12H2,(H2,20,26)(H,22,23)
• InChIKey: WRPJQJYUCDAQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-{2-[1-(1H-benzimidazol-2-ylacetyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.625159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72550935
• LogD (pH = 7.4): 0.0554918
• Log P: 0.084220335
• Molar Refractivity: 99.3641 cm^3
• Polarizability: 39.31273 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -3.14
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5