ethyl 1-(5,8-dimethoxy-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 328171
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: c1(nc2c(cc1CNCc1sccc1)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCc1cccs1)OC
• InChI: InChI=1S/C25H31N3O4S/c1-4-32-25(29)17-9-11-28(12-10-17)24-18(15-26-16-19-6-5-13-33-19)14-20-21(30-2)7-8-22(31-3)23(20)27-24/h5-8,13-14,17,26H,4,9-12,15-16H2,1-3H3
• InChIKey: TZLYDVNYIYRVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5,8-dimethoxy-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5,8-dimethoxy-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(5,8-dimethoxy-3-{[(2-thienylmethyl)amino]methyl}-2-quinolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7397391
• LogD (pH = 7.4): 3.4729536
• Log P: 4.289575
• 摩尔折射率: 130.2979 cm^3
• 极化性: 51.33345 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: 4.47
• LOG S: -5.92
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6