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

• ChemBase编号: 633394
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(nc2c(cc1CNC1CC1)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNC1CC1)OC
• InChI: InChI=1S/C23H31N3O4/c1-4-30-23(27)15-6-5-9-26(14-15)22-17(13-24-18-7-8-18)10-16-11-20(28-2)21(29-3)12-19(16)25-22/h10-12,15,18,24H,4-9,13-14H2,1-3H3
• InChIKey: BYZAXECDCRPPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[(cyclopropylamino)methyl]-6,7-dimethoxyquinolin-2-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[(cyclopropylamino)methyl]-6,7-dimethoxyquinolin-2-yl}piperidine-3-carboxylate
• 别名: ethyl 1-{3-[(cyclopropylamino)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): 0.2614789
• LogD (pH = 7.4): 1.8279524
• Log P: 3.2736928
• 摩尔折射率: 115.8526 cm^3
• 极化性: 46.034664 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: 4.26
• LOG S: -5.72
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5