1-(2,3,6-trimethylquinoline-4-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 637559
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(N1C(C(=O)O)CCCC1)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N2O3/c1-11-7-8-15-14(10-11)17(12(2)13(3)20-15)18(22)21-9-5-4-6-16(21)19(23)24/h7-8,10,16H,4-6,9H2,1-3H3,(H,23,24)
• InChIKey: XJSJQZHXBHZFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,6-trimethylquinoline-4-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,3,6-trimethylquinoline-4-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-2-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2647104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5838772
• LogD (pH = 7.4): -0.044903383
• Log P: 2.5488858
• Molar Refractivity: 91.4969 cm^3
• Polarizability: 35.89696 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.27
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2