2,6,8-trimethyl-4-(3-phenylpiperazine-1-carbonyl)quinoline

• ChemBase ID: 519306
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-15-11-16(2)22-19(12-15)20(13-17(3)25-22)23(27)26-10-9-24-21(14-26)18-7-5-4-6-8-18/h4-8,11-13,21,24H,9-10,14H2,1-3H3
• InChIKey: JGGKHOIDLCGKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethyl-4-(3-phenylpiperazine-1-carbonyl)quinoline
• IUPAC Traditional name: 2,6,8-trimethyl-4-(3-phenylpiperazine-1-carbonyl)quinoline
• Synonyms: 2,6,8-trimethyl-4-[(3-phenyl-1-piperazinyl)carbonyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1241164
• LogD (pH = 7.4): 3.6189873
• Log P: 3.8354177
• Molar Refractivity: 108.5632 cm^3
• Polarizability: 42.884884 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.34
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2