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

• ChemBase编号: 569777
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCc1c[nH]c2c1cccc2)CCN1CCCCC1
• Canonical SMILES: O=c1c(CNCCc2c[nH]c3c2cccc3)cc2c(n1CCN1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C28H32N4O3/c33-28-22(17-29-9-8-20-18-30-24-7-3-2-6-23(20)24)14-21-15-26-27(35-19-34-26)16-25(21)32(28)13-12-31-10-4-1-5-11-31/h2-3,6-7,14-16,18,29-30H,1,4-5,8-13,17,19H2
• InChIKey: GQUBQUAYUSZIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.167559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0277143
• LogD (pH = 7.4): 0.9831114
• Log P: 3.5058267
• 摩尔折射率: 137.3411 cm^3
• 极化性: 54.087296 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.49
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 8