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

• ChemBase编号: 452594
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(cc1CNC(C)C)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNC(C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-27-21(26)25-10-8-24(9-11-25)20-18(14-22-15(2)3)13-17-12-16(4)6-7-19(17)23-20/h6-7,12-13,15,22H,5,8-11,14H2,1-4H3
• InChIKey: NMNRJOYUFQJLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5871382
• LogD (pH = 7.4): 1.8761815
• Log P: 3.728668
• 摩尔折射率: 108.8715 cm^3
• 极化性: 42.800774 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.42
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3