4-(naphthalen-2-yloxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 782723
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cnc2c(n1)cccc2)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H21N3O3/c28-23(29)24(30-19-10-9-17-5-1-2-6-18(17)15-19)11-13-27(14-12-24)22-16-25-20-7-3-4-8-21(20)26-22/h1-10,15-16H,11-14H2,(H,28,29)
• InChIKey: FPUIXKCKXBQMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yloxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(naphthalen-2-yloxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-naphthyloxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7497625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5419493
• LogD (pH = 7.4): 1.0407197
• Log P: 4.0526547
• Molar Refractivity: 112.7513 cm^3
• Polarizability: 45.81959 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -5.76
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4