4-(1-butyl-1H-imidazol-2-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine

• ChemBase ID: 864194
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-5-9-21-12-8-20-18(21)16-6-10-22(11-7-16)19(23)17-13-14(2)24-15(17)3/h8,12-13,16H,4-7,9-11H2,1-3H3
• InChIKey: JMSLBETVTXIUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-(2,5-dimethyl-3-furoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9510453
• LogD (pH = 7.4): 2.601819
• Log P: 2.6324785
• Molar Refractivity: 95.7046 cm^3
• Polarizability: 35.7375 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.07
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5