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

• ChemBase编号: 563391
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77038926
• LogD (pH = 7.4): 2.5071118
• Log P: 3.709682
• 摩尔折射率: 106.7417 cm^3
• 极化性: 44.25992 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.67
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4