1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 842566
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2nc3n(c2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCc1cn2c(n1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-21(11-10-17-15-26-12-4-3-9-20(26)23-17)27-13-5-6-16(14-27)22-24-18-7-1-2-8-19(18)25-22/h1-4,7-9,12,15-16H,5-6,10-11,13-14H2,(H,24,25)
• InChIKey: IJHDFAPFSGWTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: 2-[1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2531677
• LogD (pH = 7.4): 2.1605055
• Log P: 2.1911244
• Molar Refractivity: 108.0302 cm^3
• Polarizability: 42.416874 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -5.53
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4