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

• ChemBase编号: 385393
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCN(CC1)C)c1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-5-3-4-6-19(16)23-18(14-26-9-7-25(2)8-10-26)11-17-12-21-22(28-15-27-21)13-20(17)24-23/h3-6,11-13H,7-10,14-15H2,1-2H3
• InChIKey: MJSKSHSPOUCZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine
• 别名: 6-(2-methylphenyl)-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): 1.1972156
• LogD (pH = 7.4): 2.9469767
• Log P: 4.0891476
• 摩尔折射率: 110.1444 cm^3
• 极化性: 45.582832 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: 3.26
• LOG S: -3.71
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3