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

• ChemBase编号: 845074
• 分子式: C22H20ClN3O3
• 平均质量: 409.8655
• 单一同位素质量: 409.1193192
• SMILES: n1c(c(CN2C(C(=O)NCC2)C)cc2c1cc1c(c2)OCO1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CN1CCNC(=O)C1C
• InChI: InChI=1S/C22H20ClN3O3/c1-13-22(27)24-6-7-26(13)11-16-8-15-9-19-20(29-12-28-19)10-18(15)25-21(16)14-2-4-17(23)5-3-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,24,27)
• InChIKey: WNFQAOFNGPMASK-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}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methylpiperazin-2-one
• 别名: 4-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.586805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5117629
• LogD (pH = 7.4): 3.5634532
• Log P: 3.624607
• 摩尔折射率: 109.1863 cm^3
• 极化性: 45.26634 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.72
• LOG S: -4.51
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3