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

• ChemBase ID: 513900
• Molecular Formular: C27H27ClN4O2S
• Molecular Mass: 507.04688
• Monoisotopic Mass: 506.1543248
• SMILES: c1(nc2c(cc1CNC(c1sccc1)C)cc1c(c2)OCO1)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNC(c1cccs1)C
• InChI: InChI=1S/C27H27ClN4O2S/c1-18(26-6-3-11-35-26)29-16-20-12-19-13-24-25(34-17-33-24)15-23(19)30-27(20)32-9-7-31(8-10-32)22-5-2-4-21(28)14-22/h2-6,11-15,18,29H,7-10,16-17H2,1H3
• InChIKey: FCCZQWUDXSQTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7469118
• LogD (pH = 7.4): 5.494723
• Log P: 6.411198
• Molar Refractivity: 141.011 cm^3
• Polarizability: 55.059372 Å^3
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.98
• LOG S: -6.45
• Polar Surface Area: 49.86 Å^2
• Rotatable Bonds: 6