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

• ChemBase编号: 859981
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(N(CC1)C)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1C)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-15-12-27(8-7-26(15)2)13-18-9-17-10-21-22(29-14-28-21)11-20(17)25-23(18)16-3-5-19(24)6-4-16/h3-6,9-11,15H,7-8,12-14H2,1-2H3
• InChIKey: ISKUQQUIRCNTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,2-dimethylpiperazine
• 别名: 6-(4-chlorophenyl)-7-[(3,4-dimethyl-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): 1.5118743
• LogD (pH = 7.4): 3.1936283
• Log P: 4.596346
• 摩尔折射率: 114.3268 cm^3
• 极化性: 47.463318 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: 3.86
• LOG S: -4.48
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3