1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase ID: 550575
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(C2CN(C(=O)CCc3oc(cc3)c3ccc(cc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O2/c1-3-26-16-14-25-24(26)20-5-4-15-27(17-20)23(28)13-11-21-10-12-22(29-21)19-8-6-18(2)7-9-19/h6-10,12,14,16,20H,3-5,11,13,15,17H2,1-2H3
• InChIKey: GIMOAXLTZIKQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0228267
• LogD (pH = 7.4): 3.662596
• Log P: 3.6916478
• Molar Refractivity: 114.865 cm^3
• Polarizability: 45.142048 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.2
• LOG S: -5.64
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 6