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

• ChemBase ID: 632678
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(c3ncc[nH]3)ccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H22N6O2/c21-17(27)13-25-10-8-24-19(25)16-5-2-9-26(12-16)20(28)15-4-1-3-14(11-15)18-22-6-7-23-18/h1,3-4,6-8,10-11,16H,2,5,9,12-13H2,(H2,21,27)(H,22,23)
• InChIKey: DXNNRXRHZQDNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7913341
• LogD (pH = 7.4): 0.4493296
• Log P: 0.5024596
• Molar Refractivity: 114.8274 cm^3
• Polarizability: 40.02479 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: -0.75
• LOG S: -2.63
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5