ethyl 4-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 789284
• 分子式: C23H30ClN3O5
• 平均质量: 463.9544
• 单一同位素质量: 463.18739876
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CNC1CCN(C(=O)OCC)CC1)OCC(=C)Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2cc(OC)c(cc2nc1OCC(=C)Cl)OC
• InChI: InChI=1S/C23H30ClN3O5/c1-5-31-23(28)27-8-6-18(7-9-27)25-13-17-10-16-11-20(29-3)21(30-4)12-19(16)26-22(17)32-14-15(2)24/h10-12,18,25H,2,5-9,13-14H2,1,3-4H3
• InChIKey: XBTSHOIHUKXRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[({2-[(2-chloro-2-propen-1-yl)oxy]-6,7-dimethoxy-3-quinolinyl}methyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.049528547
• LogD (pH = 7.4): 1.3890687
• Log P: 3.0085056
• 摩尔折射率: 122.9038 cm^3
• 极化性: 49.04609 Å^3
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.75
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 6