2,6,8-trimethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 786628
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(nc(cc1C(=O)NCCN1C(=O)CCCC1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C20H25N3O2/c1-13-10-14(2)19-16(11-13)17(12-15(3)22-19)20(25)21-7-9-23-8-5-4-6-18(23)24/h10-12H,4-9H2,1-3H3,(H,21,25)
• InChIKey: WCLNICYZECBTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,6,8-trimethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,6,8-trimethyl-N-[2-(2-oxo-1-piperidinyl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3802805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2749493
• LogD (pH = 7.4): 2.2804694
• Log P: 2.2805402
• Molar Refractivity: 98.4149 cm^3
• Polarizability: 38.442307 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.89
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4