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

• ChemBase编号: 841069
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(nc2c(cc1CNCc1sccc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCc1cccs1)C
• InChI: InChI=1S/C23H28N4O2S/c1-3-29-23(28)27-10-8-26(9-11-27)22-19(15-24-16-20-5-4-12-30-20)14-18-13-17(2)6-7-21(18)25-22/h4-7,12-14,24H,3,8-11,15-16H2,1-2H3
• InChIKey: OBLBLCZFSDSCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(6-methyl-3-{[(2-thienylmethyl)amino]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): 2.0007246
• LogD (pH = 7.4): 3.746243
• Log P: 4.5926394
• 摩尔折射率: 121.2066 cm^3
• 极化性: 47.350533 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: 3.81
• LOG S: -6.35
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5