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

• ChemBase编号: 567806
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1cnccc1)CCN1CCCCC1
• Canonical SMILES: O=c1c(CNCc2cccnc2)cc2c(n1CCN1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C24H28N4O3/c29-24-20(16-26-15-18-5-4-6-25-14-18)11-19-12-22-23(31-17-30-22)13-21(19)28(24)10-9-27-7-2-1-3-8-27/h4-6,11-14,26H,1-3,7-10,15-17H2
• InChIKey: MISKXWNSPOMFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9037886
• LogD (pH = 7.4): 0.5820065
• Log P: 1.9007312
• 摩尔折射率: 119.3427 cm^3
• 极化性: 46.20275 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.89
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7