2-(1H-1,3-benzodiazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 830874
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cn2cnc3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C23H24N6O/c30-22(16-29-17-26-20-5-1-2-6-21(20)29)27-12-3-4-19(15-27)23-25-11-13-28(23)14-18-7-9-24-10-8-18/h1-2,5-11,13,17,19H,3-4,12,14-16H2
• InChIKey: MPOJXIKMOPMOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.57121056
• LogD (pH = 7.4): 1.7251594
• Log P: 1.762254
• Molar Refractivity: 113.9555 cm^3
• Polarizability: 44.88017 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.16
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5