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

• ChemBase编号: 823990
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1cc(C(F)(F)F)ccc1)CCN1CCCCC1
• Canonical SMILES: O=c1c(CNCc2cccc(c2)C(F)(F)F)cc2c(n1CCN1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C26H28F3N3O3/c27-26(28,29)21-6-4-5-18(11-21)15-30-16-20-12-19-13-23-24(35-17-34-23)14-22(19)32(25(20)33)10-9-31-7-2-1-3-8-31/h4-6,11-14,30H,1-3,7-10,15-17H2
• InChIKey: PINYWDMNHHXEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(piperidin-1-yl)ethyl]-7-[({[3-(trifluoromethyl)phenyl]methyl}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-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-[2-(1-piperidinyl)ethyl]-7-({[3-(trifluoromethyl)benzyl]amino}methyl)[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): -1.0067701
• LogD (pH = 7.4): 2.4735157
• Log P: 3.996252
• 摩尔折射率: 127.4733 cm^3
• 极化性: 48.09827 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.8
• LOG S: -4.34
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7