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

• ChemBase编号: 332929
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc2c(cc1CNCC(C)C)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCC(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-5-28-22(27)26-10-8-25(9-11-26)21-19(15-23-14-16(2)3)13-18-12-17(4)6-7-20(18)24-21/h6-7,12-13,16,23H,5,8-11,14-15H2,1-4H3
• InChIKey: DDATZHDYLIXCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-methyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-methyl-3-{[(2-methylpropyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{3-[(isobutylamino)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): 1.0132891
• LogD (pH = 7.4): 2.1267323
• Log P: 4.1995883
• 摩尔折射率: 113.4483 cm^3
• 极化性: 44.64535 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4