1-(furan-2-yl)-2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 457443
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(nc2c(n1C)cccc2)C1CN(C(=O)C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-21-15-8-3-2-7-14(15)20-18(21)13-6-4-10-22(12-13)19(24)17(23)16-9-5-11-25-16/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3
• InChIKey: NREGTWLILPQSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[3-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-[3-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0975077
• LogD (pH = 7.4): 2.2474258
• Log P: 2.2497523
• Molar Refractivity: 92.1523 cm^3
• Polarizability: 36.287666 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -2.92
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3