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

• ChemBase编号: 834202
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCN(CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O2/c1-25-6-8-26(9-7-25)13-17-10-16-11-20-21(28-14-27-20)12-19(16)24-22(17)15-2-4-18(23)5-3-15/h2-5,10-12H,6-9,13-14H2,1H3
• InChIKey: RHKXBWBPSWVTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-methylpiperazine
• 别名: 6-(4-chlorophenyl)-7-[(4-methyl-1-piperazinyl)methyl][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): 1.3057008
• LogD (pH = 7.4): 3.059471
• Log P: 4.1797705
• 摩尔折射率: 109.908 cm^3
• 极化性: 45.61742 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: 3.37
• LOG S: -3.96
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3