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

• ChemBase ID: 859981
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(N(CC1)C)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1C)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-15-12-27(8-7-26(15)2)13-18-9-17-10-21-22(29-14-28-21)11-20(17)25-23(18)16-3-5-19(24)6-4-16/h3-6,9-11,15H,7-8,12-14H2,1-2H3
• InChIKey: ISKUQQUIRCNTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5118743
• LogD (pH = 7.4): 3.1936283
• Log P: 4.596346
• Molar Refractivity: 114.3268 cm^3
• Polarizability: 47.463318 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -4.48
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3