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

• ChemBase ID: 633103
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-16-13-20(17(2)27-16)22(26)25-11-6-9-19(15-25)21-23-10-12-24(21)14-18-7-4-3-5-8-18/h3-5,7-8,10,12-13,19H,6,9,11,14-15H2,1-2H3
• InChIKey: NLFZHEQOAPEGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5416167
• LogD (pH = 7.4): 3.1624267
• Log P: 3.1889598
• Molar Refractivity: 106.2896 cm^3
• Polarizability: 39.800262 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.51
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4