2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

• ChemBase ID: 636909
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-2-25-17(22)12-20-7-9-21(10-8-20)16-11-14(18(23)24)13-5-3-4-6-15(13)19-16/h3-6,11H,2,7-10,12H2,1H3,(H,23,24)
• InChIKey: RTAPUCFMNZQPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
• Synonyms: 2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1732135
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8353624
• LogD (pH = 7.4): -0.63391817
• Log P: 0.98207015
• Molar Refractivity: 93.63 cm^3
• Polarizability: 36.70611 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.13
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6