3-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase ID: 750482
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: c1(C(=O)N2CCN(C3CN4CCC3CC4)CC2)oc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(o1)Cl)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C16H22ClN3O2/c17-15-2-1-14(22-15)16(21)20-9-7-19(8-10-20)13-11-18-5-3-12(13)4-6-18/h1-2,12-13H,3-11H2
• InChIKey: SFDFJQMHSKWXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• Synonyms: 3-[4-(5-chloro-2-furoyl)piperazin-1-yl]quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.683152
• LogD (pH = 7.4): -1.0474701
• Log P: 0.8733088
• Molar Refractivity: 86.147 cm^3
• Polarizability: 33.149773 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -2.75
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 2