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

• ChemBase编号: 415412
• 分子式: C22H20ClN3O3
• 平均质量: 409.8655
• 单一同位素质量: 409.1193192
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(=O)N(CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C22H20ClN3O3/c1-25-6-7-26(12-21(25)27)11-16-8-15-9-19-20(29-13-28-19)10-18(15)24-22(16)14-2-4-17(23)5-3-14/h2-5,8-10H,6-7,11-13H2,1H3
• InChIKey: XCKQMCVZDMOTIM-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-methylpiperazin-2-one
• IUPAC传统名: 4-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2303674
• LogD (pH = 7.4): 3.226938
• Log P: 3.2795188
• 摩尔折射率: 109.5891 cm^3
• 极化性: 45.26634 Å^3
• 极化表面积: 54.9 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: 3.29
• LOG S: -5.0
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3