2,7,8-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 648594
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(c(C(=O)NCCCN3CC(=O)NCC3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-6-16-17(11-14(2)23-19(16)15(13)3)20(26)22-7-4-9-24-10-8-21-18(25)12-24/h5-6,11H,4,7-10,12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: BFAXKTMTMOCURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[3-(3-oxo-1-piperazinyl)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

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

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.33773234
• LogD (pH = 7.4): 1.1355801
• Log P: 1.1652259
• Molar Refractivity: 102.3473 cm^3
• Polarizability: 39.967785 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.085699
• H Acceptors: 4