2-(2-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 548501
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2c(c3ncc[nH]3)cccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H22N6O2/c21-17(27)13-25-11-9-24-19(25)14-4-3-10-26(12-14)20(28)16-6-2-1-5-15(16)18-22-7-8-23-18/h1-2,5-9,11,14H,3-4,10,12-13H2,(H2,21,27)(H,22,23)
• InChIKey: CAVJAAXDHDJJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6926481
• LogD (pH = 7.4): 0.45889306
• Log P: 0.5024596
• Molar Refractivity: 114.8274 cm^3
• Polarizability: 40.029736 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: -1.57
• LOG S: -1.93
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5