6-ethyl-N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylquinoline-4-carboxamide

• ChemBase ID: 684856
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCC(CN1CCNCC1)O
• InChI: InChI=1S/C20H28N4O2/c1-3-15-4-5-19-17(11-15)18(10-14(2)23-19)20(26)22-12-16(25)13-24-8-6-21-7-9-24/h4-5,10-11,16,21,25H,3,6-9,12-13H2,1-2H3,(H,22,26)
• InChIKey: XCEUWLVJDHROMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2-methylquinoline-4-carboxamide
• Synonyms: 6-ethyl-N-[2-hydroxy-3-(1-piperazinyl)propyl]-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421239
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0163012
• LogD (pH = 7.4): -0.68484366
• Log P: 1.1469582
• Molar Refractivity: 102.9251 cm^3
• Polarizability: 40.989723 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.54
• LOG S: -3.97
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6