2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline-4-carboxylic acid

• ChemBase ID: 841442
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-15(23-10-12-27-13-11-23)16-6-8-24(9-7-16)20-14-18(21(25)26)17-4-2-3-5-19(17)22-20/h2-5,14-16H,6-13H2,1H3,(H,25,26)
• InChIKey: ZYCMXRCBKDMHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline-4-carboxylic acid
• Synonyms: 2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-4-quinolinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3909173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43746236
• LogD (pH = 7.4): 0.42742476
• Log P: 0.45538938
• Molar Refractivity: 105.74 cm^3
• Polarizability: 41.42567 Å^3
• Polar Surface Area: 65.9 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: 1.72
• LOG S: -3.36
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4