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

• ChemBase ID: 402728
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2c(c3ncc[nH]3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-22(17-8-2-1-7-16(17)21-23-11-12-24-21)27-13-5-6-15(14-27)20-25-18-9-3-4-10-19(18)26-20/h1-4,7-12,15H,5-6,13-14H2,(H,23,24)(H,25,26)
• InChIKey: ZGWKGJFYFZAQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.635488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2482667
• LogD (pH = 7.4): 2.990284
• Log P: 3.012471
• Molar Refractivity: 117.9796 cm^3
• Polarizability: 42.657112 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -3.09
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3