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

• ChemBase编号: 674669
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCN(CC1)C)c1sccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C20H21N3O2S/c1-22-4-6-23(7-5-22)12-15-9-14-10-17-18(25-13-24-17)11-16(14)21-20(15)19-3-2-8-26-19/h2-3,8-11H,4-7,12-13H2,1H3
• InChIKey: VSMYTLPLAWTWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine
• 别名: 7-[(4-methyl-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): 0.57235855
• LogD (pH = 7.4): 2.3394709
• Log P: 3.352874
• 摩尔折射率: 101.9931 cm^3
• 极化性: 42.414158 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.12
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3