ethyl 4-(3-{[(1-methoxypropan-2-yl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 767453
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(nc2c(cc1CNC(COC)C)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCC(NCc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)OCC)C
• InChI: InChI=1S/C22H32N4O3/c1-5-29-22(27)26-10-8-25(9-11-26)21-19(14-23-17(3)15-28-4)13-18-12-16(2)6-7-20(18)24-21/h6-7,12-13,17,23H,5,8-11,14-15H2,1-4H3
• InChIKey: CIVFZCXKSKWHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[(1-methoxypropan-2-yl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[(1-methoxypropan-2-yl)amino]methyl}-6-methylquinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(2-methoxy-1-methylethyl)amino]methyl}-6-methyl-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4268716
• LogD (pH = 7.4): 2.0705974
• Log P: 3.3248847
• 摩尔折射率: 115.1664 cm^3
• 极化性: 45.32469 Å^3
• 极化表面积: 66.93 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: 3.34
• LOG S: -5.21
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5