6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 701625
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: Clc1cc(cnc1N1CCN(CC1)C1CN2CCC1CC2)C(=O)O
• InChI: InChI=1S/C17H23ClN4O2/c18-14-9-13(17(23)24)10-19-16(14)22-7-5-21(6-8-22)15-11-20-3-1-12(15)2-4-20/h9-10,12,15H,1-8,11H2,(H,23,24)
• InChIKey: ASILFIHUSLWBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]-5-chloronicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6476703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0871964
• LogD (pH = 7.4): -0.7972872
• Log P: -0.8026585
• Molar Refractivity: 94.7246 cm^3
• Polarizability: 35.947315 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.77
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3