4-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazin-2-one

• ChemBase ID: 865677
• Molecular Formular: C21H18ClN3O3
• Molecular Mass: 395.83892
• Monoisotopic Mass: 395.10366913
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(=O)NCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NCCN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c22-16-3-1-13(2-4-16)21-15(10-25-6-5-23-20(26)11-25)7-14-8-18-19(28-12-27-18)9-17(14)24-21/h1-4,7-9H,5-6,10-12H2,(H,23,26)
• InChIKey: XIYVWAAXSPGFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazin-2-one
• Synonyms: 4-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1797402
• LogD (pH = 7.4): 3.0215275
• Log P: 3.0558429
• Molar Refractivity: 104.6924 cm^3
• Polarizability: 43.422817 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.99
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3