1-(2,5-dimethylfuran-3-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 370481
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(oc(c1)C)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H25N3O3/c1-13-11-16(14(2)24-13)18(22)21-7-4-5-15(12-21)17-19-6-8-20(17)9-10-23-3/h6,8,11,15H,4-5,7,9-10,12H2,1-3H3
• InChIKey: YVLBWFFXLUDONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7589088
• LogD (pH = 7.4): 1.3896905
• Log P: 1.4175113
• Molar Refractivity: 92.7205 cm^3
• Polarizability: 34.613495 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -2.78
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5