3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase ID: 419577
• Molecular Formular: C18H23Cl2N3O
• Molecular Mass: 368.30072
• Monoisotopic Mass: 367.12181773
• SMILES: C(=O)(N1CCN(C2CN3CCC2CC3)CC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C18H23Cl2N3O/c19-15-2-1-14(11-16(15)20)18(24)23-9-7-22(8-10-23)17-12-21-5-3-13(17)4-6-21/h1-2,11,13,17H,3-10,12H2
• InChIKey: QPMIUKNEHHIIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• Synonyms: 3-[4-(3,4-dichlorobenzoyl)-1-piperazinyl]quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9908572
• LogD (pH = 7.4): 0.77265203
• Log P: 2.7020962
• Molar Refractivity: 98.5598 cm^3
• Polarizability: 38.072483 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -3.51
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2