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

• ChemBase编号: 436416
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(nc2c(cc1CNCc1c(OC)cccc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCc1ccccc1OC)C
• InChI: InChI=1S/C26H32N4O3/c1-4-33-26(31)30-13-11-29(12-14-30)25-22(16-21-15-19(2)9-10-23(21)28-25)18-27-17-20-7-5-6-8-24(20)32-3/h5-10,15-16,27H,4,11-14,17-18H2,1-3H3
• InChIKey: DZOBVJOUAGUKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[(2-methoxyphenyl)methyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[(2-methoxyphenyl)methyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(2-methoxybenzyl)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): 2.0664115
• LogD (pH = 7.4): 3.814608
• Log P: 4.522087
• 摩尔折射率: 130.7799 cm^3
• 极化性: 51.227707 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: 4.08
• LOG S: -6.34
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5