7-({[(2-fluorophenyl)methyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 693791
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1c(F)cccc1)CCN1CCCCC1
• Canonical SMILES: Fc1ccccc1CNCc1cc2cc3OCOc3cc2n(c1=O)CCN1CCCCC1
• InChI: InChI=1S/C25H28FN3O3/c26-21-7-3-2-6-18(21)15-27-16-20-12-19-13-23-24(32-17-31-23)14-22(19)29(25(20)30)11-10-28-8-4-1-5-9-28/h2-3,6-7,12-14,27H,1,4-5,8-11,15-17H2
• InChIKey: AINVLXUZFKSTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[(2-fluorophenyl)methyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[(2-fluorophenyl)methyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[(2-fluorobenzyl)amino]methyl}-5-[2-(1-piperidinyl)ethyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3000759
• LogD (pH = 7.4): 2.141868
• Log P: 3.2611055
• 摩尔折射率: 121.716 cm^3
• 极化性: 46.758488 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.08
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7