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

• ChemBase ID: 550531
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cc(c3ncc[nH]3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-22(16-6-3-5-15(13-16)20-23-10-11-24-20)27-12-4-7-17(14-27)21-25-18-8-1-2-9-19(18)26-21/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,23,24)(H,25,26)
• InChIKey: NGYXNAIXHGGUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.675649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1495795
• LogD (pH = 7.4): 2.9807205
• Log P: 3.012471
• Molar Refractivity: 117.9796 cm^3
• Polarizability: 42.65196 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: 2.21
• LOG S: -3.79
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3