1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 630677
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N3O2/c1-12-5-6-15-13(2)17(24-16(15)10-12)19(23)22-9-3-4-14(11-22)18-20-7-8-21-18/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,20,21)
• InChIKey: ZEQGTKYDGJDMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0513906
• LogD (pH = 7.4): 2.7646837
• Log P: 2.80741
• Molar Refractivity: 92.7685 cm^3
• Polarizability: 35.95868 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.75
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2