({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编号: 513900
• 分子式: C27H27ClN4O2S
• 平均质量: 507.04688
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ({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传统名: ({6-[4-(3-chlorophenyl)piperazin-1-yl]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: ({6-[4-(3-chlorophenyl)-1-piperazinyl][1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)[1-(2-thienyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7469118
• LogD (pH = 7.4): 5.494723
• Log P: 6.411198
• 摩尔折射率: 141.011 cm^3
• 极化性: 55.059372 Å^3
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.98
• LOG S: -6.45
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 6