3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid

• ChemBase ID: 480912
• Molecular Formular: C19H21F3N2O3
• Molecular Mass: 382.3768496
• Monoisotopic Mass: 382.1504272
• SMILES: c1(C(F)(F)F)c2c(c(N3CC(C(=O)O)(CCC3)CCOC)ccn2)ccc1
• Canonical SMILES: COCCC1(CCCN(C1)c1ccnc2c1cccc2C(F)(F)F)C(=O)O
• InChI: InChI=1S/C19H21F3N2O3/c1-27-11-8-18(17(25)26)7-3-10-24(12-18)15-6-9-23-16-13(15)4-2-5-14(16)19(20,21)22/h2,4-6,9H,3,7-8,10-12H2,1H3,(H,25,26)
• InChIKey: JNSKDNRDMZDVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4813437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0682242
• LogD (pH = 7.4): 1.2662442
• Log P: 1.9995506
• Molar Refractivity: 94.3914 cm^3
• Polarizability: 36.176815 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.87
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6