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

• ChemBase ID: 731686
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O2/c21-17(27)13-26-11-9-22-20(26)14-4-3-10-25(12-14)19(28)8-7-18-23-15-5-1-2-6-16(15)24-18/h1-2,5-6,9,11,14H,3-4,7-8,10,12-13H2,(H2,21,27)(H,23,24)
• InChIKey: NENQGNXYESXWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69041544
• LogD (pH = 7.4): 0.14413391
• Log P: 0.1727621
• Molar Refractivity: 103.7593 cm^3
• Polarizability: 41.15313 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.45
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 6