ethyl 1-{3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl}piperidine-3-carboxylate

• ChemBase编号: 557273
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(nc2c(cc1CNC1CCCC1)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNC1CCCC1)OC
• InChI: InChI=1S/C25H35N3O4/c1-4-32-25(29)17-8-7-11-28(16-17)24-19(15-26-20-9-5-6-10-20)12-18-13-22(30-2)23(31-3)14-21(18)27-24/h12-14,17,20,26H,4-11,15-16H2,1-3H3
• InChIKey: OCUYOHPUDAKFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl}piperidine-3-carboxylate
• 别名: ethyl 1-{3-[(cyclopentylamino)methyl]-6,7-dimethoxy-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): 0.9709147
• LogD (pH = 7.4): 2.1346858
• Log P: 4.1628304
• 摩尔折射率: 125.0546 cm^3
• 极化性: 49.719322 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.38
• LOG S: -5.52
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5