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

• ChemBase ID: 482332
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCn2cnc3c2cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H24N6O2/c21-18(27)13-25-11-8-22-20(25)15-4-3-9-24(12-15)19(28)7-10-26-14-23-16-5-1-2-6-17(16)26/h1-2,5-6,8,11,14-15H,3-4,7,9-10,12-13H2,(H2,21,27)
• InChIKey: XGVDRQPBIJNYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.686827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7701065
• LogD (pH = 7.4): 0.13256878
• Log P: 0.16350673
• Molar Refractivity: 104.106 cm^3
• Polarizability: 41.153397 Å^3
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.4
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 6