2,6,8-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 435667
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(nc(cc1C(=O)NCCCN1CC(=O)NCC1)C)c(cc(c2)C)C
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C20H26N4O2/c1-13-9-14(2)19-16(10-13)17(11-15(3)23-19)20(26)22-5-4-7-24-8-6-21-18(25)12-24/h9-11H,4-8,12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: RSBBHPOQRLRZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,6,8-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• Synonyms: 2,6,8-trimethyl-N-[3-(3-oxo-1-piperazinyl)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3389438
• LogD (pH = 7.4): 1.1353983
• Log P: 1.1652259
• Molar Refractivity: 102.3473 cm^3
• Polarizability: 39.967987 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.51
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5