3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase ID: 547673
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(=O)N2CCN(c3cc(OC)ccc3)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-7-8-22-18(13-16)14-21(17(2)24-22)23(27)26-11-9-25(10-12-26)19-5-4-6-20(15-19)28-3/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: JNDNNDWEKGSPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC Traditional name: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• Synonyms: 3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-2,6-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6385624
• LogD (pH = 7.4): 3.654052
• Log P: 3.654253
• Molar Refractivity: 111.4956 cm^3
• Polarizability: 43.21187 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -5.15
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2