4-(hydroxymethyl)-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-4-ol

• ChemBase编号: 406367
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c12c(N3CCC(CC3)(O)CO)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: OCC1(O)CCN(CC1)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H20N2O4/c1-11-6-14(19-4-2-17(21,9-20)3-5-19)12-7-15-16(23-10-22-15)8-13(12)18-11/h6-8,20-21H,2-5,9-10H2,1H3
• InChIKey: LUNCDNQZDXUEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.247306
• LogD (pH = 7.4): -0.6966328
• Log P: 0.54527426
• 摩尔折射率: 84.6725 cm^3
• 极化性: 33.85955 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 2