2,3,6-trimethyl-N-(2-oxopiperidin-3-yl)quinoline-4-carboxamide

• ChemBase ID: 356691
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1C(=O)NCCC1
• Canonical SMILES: Cc1c(C(=O)NC2CCCNC2=O)c2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H21N3O2/c1-10-6-7-14-13(9-10)16(11(2)12(3)20-14)18(23)21-15-5-4-8-19-17(15)22/h6-7,9,15H,4-5,8H2,1-3H3,(H,19,22)(H,21,23)
• InChIKey: YIMNWVLXTWKGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-(2-oxopiperidin-3-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-(2-oxopiperidin-3-yl)quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-(2-oxo-3-piperidinyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8632766
• LogD (pH = 7.4): 1.875739
• Log P: 1.8759003
• Molar Refractivity: 88.7181 cm^3
• Polarizability: 34.755104 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.15
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2