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

• ChemBase ID: 856857
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2nc3c([nH]2)cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O2/c21-17(27)13-26-12-9-22-20(26)14-7-10-25(11-8-14)19(28)6-5-18-23-15-3-1-2-4-16(15)24-18/h1-4,9,12,14H,5-8,10-11,13H2,(H2,21,27)(H,23,24)
• InChIKey: DKOMPEICJYTRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86043435
• LogD (pH = 7.4): -0.013266626
• Log P: 0.016854638
• Molar Refractivity: 103.9133 cm^3
• Polarizability: 41.15322 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.824186

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -3.41
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 6