1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 389813
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O/c24-18(11-14-5-3-9-20-12-14)23-10-4-6-15(13-23)19-21-16-7-1-2-8-17(16)22-19/h1-3,5,7-9,12,15H,4,6,10-11,13H2,(H,21,22)
• InChIKey: UYNGSVBGJSPPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 2-[1-(3-pyridinylacetyl)-3-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.58905
• LogD (pH = 7.4): 1.86427
• Log P: 1.8686638
• Molar Refractivity: 91.8177 cm^3
• Polarizability: 36.72145 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -1.76
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3