1-ethyl-4-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine

• ChemBase ID: 563391
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCN(CC1)CC)c1sccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C21H23N3O2S/c1-2-23-5-7-24(8-6-23)13-16-10-15-11-18-19(26-14-25-18)12-17(15)22-21(16)20-4-3-9-27-20/h3-4,9-12H,2,5-8,13-14H2,1H3
• InChIKey: SBCMMMGXLHHYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine
• IUPAC Traditional name: 1-ethyl-4-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine
• Synonyms: 7-[(4-ethyl-1-piperazinyl)methyl]-6-(2-thienyl)[1,3]dioxolo[4,5-g]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77038926
• LogD (pH = 7.4): 2.5071118
• Log P: 3.709682
• Molar Refractivity: 106.7417 cm^3
• Polarizability: 44.25992 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -3.67
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4