ethyl 1-(6,7-dimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-3-carboxylate

• ChemBase编号: 482580
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: c1(nc2c(cc1CNCc1cscc1)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNCc1cscc1)OC
• InChI: InChI=1S/C25H31N3O4S/c1-4-32-25(29)18-6-5-8-28(15-18)24-20(14-26-13-17-7-9-33-16-17)10-19-11-22(30-2)23(31-3)12-21(19)27-24/h7,9-12,16,18,26H,4-6,8,13-15H2,1-3H3
• InChIKey: DIKYTANNWNEHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(6,7-dimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(6,7-dimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-3-carboxylate
• 别名: ethyl 1-(6,7-dimethoxy-3-{[(3-thienylmethyl)amino]methyl}-2-quinolinyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.637304
• LogD (pH = 7.4): 3.3882987
• Log P: 4.313043
• 摩尔折射率: 130.3598 cm^3
• 极化性: 51.32147 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.91
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6